3-(3-benzoyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid

• ChemBase ID: 189970
• Molecular Formular: C20H17NO5
• Molecular Mass: 351.35268
• Monoisotopic Mass: 351.11067265
• SMILES: C1(=C(C(=O)N(C1c1ccccc1)CCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)CCN1C(c2ccccc2)C(=C(C1=O)O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H17NO5/c22-15(23)11-12-21-17(13-7-3-1-4-8-13)16(19(25)20(21)26)18(24)14-9-5-2-6-10-14/h1-10,17,25H,11-12H2,(H,22,23)
• InChIKey: LUIXBHYZGXFLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-benzoyl-4-hydroxy-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-benzoyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl)propanoic acid

Database IDs

• PubChem SID: 164245880
• PubChem CID: 16397400

CALCULATED PROPERTIES

• Acid pKa: 3.9801207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42384896
• LogD (pH = 7.4): -1.7959715
• Log P: 1.9676691
• Molar Refractivity: 94.9444 cm^3
• Polarizability: 36.094673 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds