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

• ChemBase ID: 189950
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)O)OC)CCCC(=O)O)O)C(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)C1N(CCCC(=O)O)C(=O)C(=C1C(=O)c1ccccc1)O
• InChI: InChI=1S/C22H21NO7/c1-30-16-12-14(9-10-15(16)24)19-18(20(27)13-6-3-2-4-7-13)21(28)22(29)23(19)11-5-8-17(25)26/h2-4,6-7,9-10,12,19,24,28H,5,8,11H2,1H3,(H,25,26)
• InChIKey: YDUSZVVGYGBKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245860
• PubChem CID: 16397395

CALCULATED PROPERTIES

• Acid pKa: 3.6039314
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.1207274
• LogD (pH = 7.4): -2.2967095
• Log P: 1.7950938
• Molar Refractivity: 108.1435 cm^3
• Polarizability: 41.10656 Å^3
• Polar Surface Area: 124.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds