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

• ChemBase ID: 191673
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)c1ccc(C(=O)O)cc1)O)C(=O)C
• Canonical SMILES: COc1cc(ccc1O)C1N(c2ccc(cc2)C(=O)O)C(=O)C(=C1C(=O)C)O
• InChI: InChI=1S/C20H17NO7/c1-10(22)16-17(12-5-8-14(23)15(9-12)28-2)21(19(25)18(16)24)13-6-3-11(4-7-13)20(26)27/h3-9,17,23-24H,1-2H3,(H,26,27)
• InChIKey: QRTXWQOTMPUKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247583
• PubChem CID: 3844320

CALCULATED PROPERTIES

• Acid pKa: 3.8068776
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1168052
• LogD (pH = 7.4): -4.4943795
• Log P: 1.6823643
• Molar Refractivity: 99.3723 cm^3
• Polarizability: 37.42547 Å^3
• Polar Surface Area: 124.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds