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

• ChemBase ID: 191652
• Molecular Formular: C21H19NO7
• Molecular Mass: 397.37806
• Monoisotopic Mass: 397.11615195
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H19NO7/c1-29-15-11-13(7-8-14(15)23)18-17(19(26)12-5-3-2-4-6-12)20(27)21(28)22(18)10-9-16(24)25/h2-8,11,18,23,27H,9-10H2,1H3,(H,24,25)
• InChIKey: KBWZHIZPCMSVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247562
• PubChem CID: 5766386

CALCULATED PROPERTIES

• Acid pKa: 3.5419388
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.47168988
• LogD (pH = 7.4): -2.6426368
• Log P: 1.5064327
• Molar Refractivity: 103.3885 cm^3
• Polarizability: 39.275787 Å^3
• Polar Surface Area: 124.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds