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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Phenylpropanoic acids (145)
Coumarins and derivatives (45)
Tetracyclines (40)
Flavonoids (39)
Anthracyclines (22)
Cinnamic acids and derivatives (18)
Linear 1 3-diarylpropanoids (18)
Cinnamaldehydes (13)
Stilbenes (13)
Cinnamyl alcohols (2)
Depsides and depsidones (2)
Diarylheptanoids (2)

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1 – 15 of 147 results
1

4-Isobutyl-alpha-methylphenylacetic acid, 99%

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N Synonym: ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen PubChem CID: 3672 ChEBI: CHEBI:5855 IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

EDGE
PubChem CID 3672
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
ChEBI CHEBI:5855
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
Synonym ibuprofen,2-4-isobutylphenyl propanoic acid,motrin,brufen,nurofen,advil,dolgit,liptan,nuprin,anflagen
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
2

alpha-Bromocinnamaldehyde, 98%

CAS: 5443-49-2 Molecular Formula: C9H7BrO Molecular Weight (g/mol): 211.058 MDL Number: MFCD00006965 InChI Key: WQRWNOKNRHCLHV-TWGQIWQCSA-N Synonym: alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo PubChem CID: 5369403 IUPAC Name: (Z)-2-bromo-3-phenylprop-2-enal SMILES: C1=CC=C(C=C1)C=C(C=O)Br

PubChem CID 5369403
CAS 5443-49-2
Molecular Weight (g/mol) 211.058
MDL Number MFCD00006965
SMILES C1=CC=C(C=C1)C=C(C=O)Br
Synonym alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo
IUPAC Name (Z)-2-bromo-3-phenylprop-2-enal
InChI Key WQRWNOKNRHCLHV-TWGQIWQCSA-N
Molecular Formula C9H7BrO
3

alpha-Methylcinnamic acid, 99%

CAS: 1199-77-5 Molecular Formula: C10H10O2 Molecular Weight (g/mol): 162.19 MDL Number: MFCD00002652 InChI Key: XNCRUNXWPDJHGV-BQYQJAHWSA-N Synonym: alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid PubChem CID: 637817 IUPAC Name: (E)-2-methyl-3-phenylprop-2-enoic acid SMILES: C\C(=C/C1=CC=CC=C1)C(O)=O

PubChem CID 637817
CAS 1199-77-5
Molecular Weight (g/mol) 162.19
MDL Number MFCD00002652
SMILES C\C(=C/C1=CC=CC=C1)C(O)=O
Synonym alpha-methylcinnamic acid,2-methyl-3-phenylacrylic acid,2e-2-methyl-3-phenylprop-2-enoic acid,a-methylcinnamic acid,2e-2-methyl-3-phenylacrylic acid,.alpha.-methylcinnamic acid,e-2-methyl-3-phenylacrylic acid,2-propenoic acid, 2-methyl-3-phenyl,alpha-methyl cinnamic acid,e-2-methyl-3-phenylprop-2-enoic acid
IUPAC Name (E)-2-methyl-3-phenylprop-2-enoic acid
InChI Key XNCRUNXWPDJHGV-BQYQJAHWSA-N
Molecular Formula C10H10O2
4

alpha-Methylhydrocinnamic acid, 98%

CAS: 1009-67-2 Molecular Formula: C10H12O2 Molecular Weight (g/mol): 164.20 MDL Number: MFCD00192301 InChI Key: MCIIDRLDHRQKPH-UHFFFAOYNA-N Synonym: 2-benzylpropionic acid,alpha-methylhydrocinnamic acid,2-methyl-3-phenylpropionic acid,2-benzylpropanoic acid,2-methyl-3-phenyl-propionic acid,acmc-20ao3h,alpha-methylhydrocinnamicacid,alpha-methyl-hydrocinnamic acid,2-methyl-3-phenyl-propanoic acid,# PubChem CID: 99862 IUPAC Name: 2-methyl-3-phenylpropanoic acid SMILES: CC(CC1=CC=CC=C1)C(O)=O

PubChem CID 99862
CAS 1009-67-2
Molecular Weight (g/mol) 164.20
MDL Number MFCD00192301
SMILES CC(CC1=CC=CC=C1)C(O)=O
Synonym 2-benzylpropionic acid,alpha-methylhydrocinnamic acid,2-methyl-3-phenylpropionic acid,2-benzylpropanoic acid,2-methyl-3-phenyl-propionic acid,acmc-20ao3h,alpha-methylhydrocinnamicacid,alpha-methyl-hydrocinnamic acid,2-methyl-3-phenyl-propanoic acid,#
IUPAC Name 2-methyl-3-phenylpropanoic acid
InChI Key MCIIDRLDHRQKPH-UHFFFAOYNA-N
Molecular Formula C10H12O2
5

alpha-Methylcinnamaldehyde, predominantly (E), 97%

CAS: 101-39-3 Molecular Formula: C10H10O Molecular Weight (g/mol): 146.19 MDL Number: MFCD00006976 InChI Key: VLUMOWNVWOXZAU-CLFYSBASSA-N Synonym: alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde PubChem CID: 5372813 SMILES: C\C(C=O)=C\C1=CC=CC=C1

PubChem CID 5372813
CAS 101-39-3
Molecular Weight (g/mol) 146.19
MDL Number MFCD00006976
SMILES C\C(C=O)=C\C1=CC=CC=C1
Synonym alpha-methylcinnamaldehyde,a-methylcinnamaldehyde,2-propenal, 2-methyl-3-phenyl,2-methyl-3-phenylprop-2-enal,e-2-methyl-3-phenylpropenal,2-methyl-3-phenylacrylaldehyde,e-2-methyl-3-phenylacrylaldehyde,2-methyl-3-phenyl-2-propenal,2-methyl-3-phenylacrolein,alpha-methyl-trans-cinnamaldehyde
InChI Key VLUMOWNVWOXZAU-CLFYSBASSA-N
Molecular Formula C10H10O
6

α-Bromocinnamaldehyde, 98%, Thermo Scientific™

CAS: 5443-49-2 InChI Key: WQRWNOKNRHCLHV-TWGQIWQCSA-N Synonym: alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo PubChem CID: 5369403 IUPAC Name: (Z)-2-bromo-3-phenylprop-2-enal SMILES: C1=CC=C(C=C1)C=C(C=O)Br

PubChem CID 5369403
CAS 5443-49-2
SMILES C1=CC=C(C=C1)C=C(C=O)Br
Synonym alpha-bromocinnamaldehyde,2-bromo-3-phenylacrylaldehyde,alphabrocine,2-bromo-3-phenyl-2-propenal,bromocinnamal,alpha-bromocinnamic aldehyde,ccris 3924,b 37 van,2-propenal, 2-bromo-3-phenyl,cinnamaldehyde, alpha-bromo
IUPAC Name (Z)-2-bromo-3-phenylprop-2-enal
InChI Key WQRWNOKNRHCLHV-TWGQIWQCSA-N
7

4-Chloro-alpha-methylphenylacetic acid, 97%

CAS: 938-95-4 Molecular Formula: C9H9ClO2 Molecular Weight (g/mol): 184.619 MDL Number: MFCD00044670 InChI Key: YOZILQVNIWNPFP-UHFFFAOYSA-N Synonym: 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid PubChem CID: 102525 IUPAC Name: 2-(4-chlorophenyl)propanoic acid SMILES: CC(C1=CC=C(C=C1)Cl)C(=O)O

PubChem CID 102525
CAS 938-95-4
Molecular Weight (g/mol) 184.619
MDL Number MFCD00044670
SMILES CC(C1=CC=C(C=C1)Cl)C(=O)O
Synonym 2-4-chlorophenyl propanoic acid,4-chloro-alpha-methylphenylacetic acid,dl-2-4-chlorophenyl propan-oic acid,dl-p-chloro-.alpha.-methylphenylacetic acid,benzeneacetic acid, 4-chloro-.alpha.-methyl,dl-2-4-chlorophenyl propanoic acid,2-4-chloro-phenyl-propionic acid,dl-4-chloro-alpha-methylphenylacetic acid,?-p-chlorohydratropic acid,4-chloro methylphenylacetic acid
IUPAC Name 2-(4-chlorophenyl)propanoic acid
InChI Key YOZILQVNIWNPFP-UHFFFAOYSA-N
Molecular Formula C9H9ClO2
10

Alpha-Hexylcinnamaldehyde, TRC

CAS: 101-86-0 Molecular Formula: C15 H20 O Molecular Weight (g/mol): 216.32 Synonym: Hexylcinnamal,Octanal, 2-(phenylmethylene)- (9CI, ACI),2-(Phenylmethylene)octanal (ACI),Cinnamaldehyde, α-hexyl- (6CI, 8CI),2-Benzylideneoctanal,2-Hexyl-3-phenyl-2-propenal,2-Hexylcinnamaldehyde,Hexyl cinnamal,Hexyl cinnamic aldehyde,NSC 406799,NSC 46150,α-Hexylcinnamaldehyde,α-Hexylcinnamic aldehyde,α-Hexylcinnamyl aldehyde,α-n-Hexyl-β-phenylacrolein,α-n-Hexylcinnamaldehyde IUPAC Name: (2E)-2-benzylideneoctanal SMILES: CCCCCC\C(=C/c1ccccc1)\C=O

CAS 101-86-0
Molecular Weight (g/mol) 216.32
SMILES CCCCCC\C(=C/c1ccccc1)\C=O
Synonym Hexylcinnamal,Octanal, 2-(phenylmethylene)- (9CI, ACI),2-(Phenylmethylene)octanal (ACI),Cinnamaldehyde, α-hexyl- (6CI, 8CI),2-Benzylideneoctanal,2-Hexyl-3-phenyl-2-propenal,2-Hexylcinnamaldehyde,Hexyl cinnamal,Hexyl cinnamic aldehyde,NSC 406799,NSC 46150,α-Hexylcinnamaldehyde,α-Hexylcinnamic aldehyde,α-Hexylcinnamyl aldehyde,α-n-Hexyl-β-phenylacrolein,α-n-Hexylcinnamaldehyde
IUPAC Name (2E)-2-benzylideneoctanal
Molecular Formula C15 H20 O
11

D-Alpha-Methyl DOPA, TRC

CAS: 2799-15-7 Molecular Formula: C10H13NO4 Molecular Weight (g/mol): 211.21 Synonym: D-Tyrosine, 3-hydroxy-α-methyl-,Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, D- (8CI),3-Hydroxy-α-methyl-D-tyrosine,(+)-α-Methyldopa,D-(3,4-Dihydroxyphenyl)-2-methylalanine,D-Methyldopa,D-α-Methyl-3-(3,4-dihydroxyphenyl)alanine,D-α-Methyldopa IUPAC Name: (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid SMILES: C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O

CAS 2799-15-7
Molecular Weight (g/mol) 211.21
SMILES C[C@@](N)(Cc1ccc(O)c(O)c1)C(=O)O
Synonym D-Tyrosine, 3-hydroxy-α-methyl-,Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, D- (8CI),3-Hydroxy-α-methyl-D-tyrosine,(+)-α-Methyldopa,D-(3,4-Dihydroxyphenyl)-2-methylalanine,D-Methyldopa,D-α-Methyl-3-(3,4-dihydroxyphenyl)alanine,D-α-Methyldopa
IUPAC Name (2R)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Molecular Formula C10H13NO4
12

Alpha-(4-Isobutylphenyl)ethanol, TRC

CAS: 40150-92-3 Molecular Formula: C12 H18 O Molecular Weight (g/mol): 178.27 Synonym: 1-(4-Isobutylphenyl)ethanol IUPAC Name: 1-[4-(2-methylpropyl)phenyl]ethanol SMILES: CC(C)Cc1ccc(cc1)C(C)O

CAS 40150-92-3
Molecular Weight (g/mol) 178.27
SMILES CC(C)Cc1ccc(cc1)C(C)O
Synonym 1-(4-Isobutylphenyl)ethanol
IUPAC Name 1-[4-(2-methylpropyl)phenyl]ethanol
Molecular Formula C12 H18 O
13

Alpha-Methyl-D,L-tyrosine, TRC

CAS: 658-48-0 Molecular Formula: C10 H13 N O3 Molecular Weight (g/mol): 195.22 Synonym: Tyrosine, α-methyl-,α-Methyltyrosine,(±)-α-Methyl-p-tyrosine,2-(4-Hydroxybenzyl)-2-aminopropanoic acid,DL-2-Methyl-p-tyrosine,DL-α-Methyl-p-tyrosine,DL-α-Methyltyrosine,Racemetirosine,dl-Metyrosine,α-MPT,α-Methyl-DL-tyrosine,α-Methyl-p-tyrosine IUPAC Name: 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid SMILES: CC(N)(Cc1ccc(O)cc1)C(=O)O

CAS 658-48-0
Molecular Weight (g/mol) 195.22
SMILES CC(N)(Cc1ccc(O)cc1)C(=O)O
Synonym Tyrosine, α-methyl-,α-Methyltyrosine,(±)-α-Methyl-p-tyrosine,2-(4-Hydroxybenzyl)-2-aminopropanoic acid,DL-2-Methyl-p-tyrosine,DL-α-Methyl-p-tyrosine,DL-α-Methyltyrosine,Racemetirosine,dl-Metyrosine,α-MPT,α-Methyl-DL-tyrosine,α-Methyl-p-tyrosine
IUPAC Name 2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acid
Molecular Formula C10 H13 N O3
14

Alpha-Cyano-4-hydroxycinnamic Acid, TRC

CAS: 28166-41-8 Molecular Formula: C10H7NO3 Molecular Weight (g/mol): 189.17 Synonym: 2-Cyano-3-(4-hydroxyphenyl)-2-propenoic Acid,4-Hydroxy-alpha-cyanocinnamic Acid,NSC 173138,alpha-Cyano-4-hydroxycinnamic Acid IUPAC Name: (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid SMILES: OC(=O)C(=Cc1ccc(O)cc1)C#N

CAS 28166-41-8
Molecular Weight (g/mol) 189.17
SMILES OC(=O)C(=Cc1ccc(O)cc1)C#N
Synonym 2-Cyano-3-(4-hydroxyphenyl)-2-propenoic Acid,4-Hydroxy-alpha-cyanocinnamic Acid,NSC 173138,alpha-Cyano-4-hydroxycinnamic Acid
IUPAC Name (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular Formula C10H7NO3
15

O,alpha-Dimethyl-DL-tyrosine, TRC

CAS: 7383-30-4 Molecular Formula: C11 H15 N O3 Molecular Weight (g/mol): 209.24 Synonym: Tyrosine, O,α-dimethyl-,Alanine, 3-(p-methoxyphenyl)-2-methyl-, DL- (8CI),DL-Tyrosine, O,α-dimethyl-,O,α-Dimethyltyrosine,2-Amino-3-(4-methoxyphenyl)-2-methylpropanoic acid IUPAC Name: 2-amino-3-(4-methoxyphenyl)-2-methylpropanoic acid SMILES: COc1ccc(CC(C)(N)C(=O)O)cc1

CAS 7383-30-4
Molecular Weight (g/mol) 209.24
SMILES COc1ccc(CC(C)(N)C(=O)O)cc1
Synonym Tyrosine, O,α-dimethyl-,Alanine, 3-(p-methoxyphenyl)-2-methyl-, DL- (8CI),DL-Tyrosine, O,α-dimethyl-,O,α-Dimethyltyrosine,2-Amino-3-(4-methoxyphenyl)-2-methylpropanoic acid
IUPAC Name 2-amino-3-(4-methoxyphenyl)-2-methylpropanoic acid
Molecular Formula C11 H15 N O3