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

• ChemBase ID: 192426
• Molecular Formular: C22H20ClNO7
• Molecular Mass: 445.8497
• Monoisotopic Mass: 445.09282967
• SMILES: C1(=C(C(=O)N(C1c1cc(c(cc1)OC)OC)CCC(=O)O)O)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(ccc1OC)C1N(CCC(=O)O)C(=O)C(=C1C(=O)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C22H20ClNO7/c1-30-15-8-5-13(11-16(15)31-2)19-18(20(27)12-3-6-14(23)7-4-12)21(28)22(29)24(19)10-9-17(25)26/h3-8,11,19,28H,9-10H2,1-2H3,(H,25,26)
• InChIKey: QLTQXCJVZMPJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248336
• PubChem CID: 5766473

CALCULATED PROPERTIES

• Acid pKa: 3.4624102
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.1811681
• LogD (pH = 7.4): -2.1395686
• Log P: 2.2563713
• Molar Refractivity: 112.6756 cm^3
• Polarizability: 43.10084 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds