2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid

C28H23NO3 — CID 175073085

IUPAC2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid
SMILESCc1c(/C=C/c2ccccc2)c(-c2ccccc2C(=O)O)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H23NO3/c1-20-23(17-16-21-10-4-2-5-11-21)26(24-14-8-9-15-25(24)28(31)32)19-29(27(20)30)18-22-12-6-3-7-13-22/h2-17,19H,18H2,1H3,(H,31,32)/b17-16+
InChIKeyHEEVBOLHLGACQS-WUKNDPDISA-N
MW421.50 g/mol
LogP5.74
Rot. Bonds6

About 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid

2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid (PubChem CID 175073085) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid
PubChem CID175073085
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid
SMILESCc1c(/C=C/c2ccccc2)c(-c2ccccc2C(=O)O)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H23NO3/c1-20-23(17-16-21-10-4-2-5-11-21)26(24-14-8-9-15-25(24)28(31)32)19-29(27(20)30)18-22-12-6-3-7-13-22/h2-17,19H,18H2,1H3,(H,31,32)/b17-16+
InChIKeyHEEVBOLHLGACQS-WUKNDPDISA-N
XLogP5.74
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-benzyl-5-(2-methoxy-2-oxoethyl)-2-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]butanoic acid
CID 175076443
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352
1-benzyl-3,6-dimethyl-2-oxopyridine-4-carboxylic acid
CID 59067461
2-[4-[[5-ethyl-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19910653
2-[4-[[2,3-di(ethylidene)-4,5-dimethylpyrrol-1-yl]methyl]phenyl]benzoic acid
CID 123444086
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[4-[(3-benzyl-5-hexyl-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741024
methyl 1-benzyl-2-[(E)-2-phenylethenyl]imidazole-4-carboxylate
CID 154708456
2-chloro-4-methylsulfonyl-3-(2-phenylethenyl)benzoic acid
CID 54434229
2-[2-[[5-butan-2-yl-2-oxo-3-(2-phenylethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 67916995
methyl 4-[(4-methoxyphenyl)methyl]-5-oxo-6-[(E)-2-phenylethenyl]pyrazine-2-carboxylate
CID 169233543
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid (CID 175073085) is 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid is Cc1c(/C=C/c2ccccc2)c(-c2ccccc2C(=O)O)cn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid?
The InChIKey is HEEVBOLHLGACQS-WUKNDPDISA-N. The full InChI is InChI=1S/C28H23NO3/c1-20-23(17-16-21-10-4-2-5-11-21)26(24-14-8-9-15-25(24)28(31)32)19-29(27(20)30)18-22-12-6-3-7-13-22/h2-17,19H,18H2,1H3,(H,31,32)/b17-16+.
What are the key properties of 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid?
2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-methyl-6-oxo-4-[(E)-2-phenylethenyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 175073085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).