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

• ChemBase ID: 191282
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: C1(=C(C(=O)N(C1c1c(cc(cc1)OC)OC)CC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1C1N(CC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H19NO7/c1-28-13-8-9-14(15(10-13)29-2)18-17(19(25)12-6-4-3-5-7-12)20(26)21(27)22(18)11-16(23)24/h3-10,18,26H,11H2,1-2H3,(H,23,24)
• InChIKey: SDXPRUMGDADADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247192
• PubChem CID: 11836048

CALCULATED PROPERTIES

• Acid pKa: 3.231824
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.85945034
• LogD (pH = 7.4): -2.8164494
• Log P: 1.415314
• Molar Refractivity: 103.1714 cm^3
• Polarizability: 39.343327 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds