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

• ChemBase ID: 192136
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: C1(=C(C(=O)N(C1c1ccc(cc1)OC)CCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1N(CCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C21H19NO6/c1-28-15-9-7-13(8-10-15)18-17(19(25)14-5-3-2-4-6-14)20(26)21(27)22(18)12-11-16(23)24/h2-10,18,26H,11-12H2,1H3,(H,23,24)
• InChIKey: OTHOFQUNNZCVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248046
• PubChem CID: 16397795

CALCULATED PROPERTIES

• Acid pKa: 3.744413
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.034118034
• LogD (pH = 7.4): -2.1583633
• Log P: 1.8099979
• Molar Refractivity: 101.4076 cm^3
• Polarizability: 38.6322 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds