4-[(4-{[2-(4-chlorophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]butanoic acid

• ChemBase ID: 71553
• Molecular Formular: C20H18ClNO6
• Molecular Mass: 403.81302
• Monoisotopic Mass: 403.08226498
• SMILES: c1c(ccc(c1)C(=O)OCC(=O)c1ccc(cc1)Cl)NC(=O)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)OCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H18ClNO6/c21-15-8-4-13(5-9-15)17(23)12-28-20(27)14-6-10-16(11-7-14)22-18(24)2-1-3-19(25)26/h4-11H,1-3,12H2,(H,22,24)(H,25,26)
• InChIKey: AHXLKAODOALPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[2-(4-chlorophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(4-{[2-(4-chlorophenyl)-2-oxoethoxy]carbonyl}phenyl)carbamoyl]butanoic acid
• Synonyms: 5-[(4-{[2-(4-Chlorophenyl)-2-oxoethoxy]carbonyl}-phenyl)amino]-5-oxopentanoic acid

Database IDs

• PubChem SID: 162103716
• PubChem CID: 1218840

CALCULATED PROPERTIES

• Acid pKa: 3.9039466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.71824
• LogD (pH = 7.4): 0.10858315
• Log P: 3.3201315
• Molar Refractivity: 103.1471 cm^3
• Polarizability: 39.123875 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT