4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid

• ChemBase ID: 190321
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)c1ccc(C(=O)O)cc1)O)C(=O)C
• Canonical SMILES: COc1ccc(cc1)C1C(=C(C(=O)N1c1ccc(cc1)C(=O)O)O)C(=O)C
• InChI: InChI=1S/C20H17NO6/c1-11(22)16-17(12-5-9-15(27-2)10-6-12)21(19(24)18(16)23)14-7-3-13(4-8-14)20(25)26/h3-10,17,23H,1-2H3,(H,25,26)
• InChIKey: PHLFNHVHYKBKEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]benzoic acid
• IUPAC Traditional name: 4-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid

Database IDs

• PubChem SID: 164246231
• PubChem CID: 3718892

CALCULATED PROPERTIES

• Acid pKa: 3.8640623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.53518224
• LogD (pH = 7.4): -3.9426003
• Log P: 1.9859297
• Molar Refractivity: 97.3914 cm^3
• Polarizability: 36.778065 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds