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

• ChemBase ID: 210699
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C20H17NO6/c1-27-14-9-7-12(8-10-14)17-16(18(24)13-5-3-2-4-6-13)19(25)20(26)21(17)11-15(22)23/h2-10,17,25H,11H2,1H3,(H,22,23)
• InChIKey: WQHFNPMNTUUPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266609
• PubChem CID: 16403443

CALCULATED PROPERTIES

• Acid pKa: 3.3248239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.60850495
• LogD (pH = 7.4): -2.563018
• Log P: 1.5729852
• Molar Refractivity: 96.7082 cm^3
• Polarizability: 36.79916 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds