2-{[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23618
• Molecular Formular: C21H21ClN2O4
• Molecular Mass: 400.85544
• Monoisotopic Mass: 400.11898484
• SMILES: c1(C(=O)NC2CCCCC2)c(ccc(NC(=O)c2c(C(=O)O)cccc2)c1)Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)NC(=O)c1ccccc1C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C21H21ClN2O4/c22-18-11-10-14(12-17(18)20(26)23-13-6-2-1-3-7-13)24-19(25)15-8-4-5-9-16(15)21(27)28/h4-5,8-13H,1-3,6-7H2,(H,23,26)(H,24,25)(H,27,28)
• InChIKey: DCSHTGJDOLNDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({4-Chloro-3-[(cyclohexylamino)carbonyl]-anilino}carbonyl)benzoic acid

Database IDs

• MDL Number: MFCD09428536
• PubChem SID: 160986925
• PubChem CID: 17188395

CALCULATED PROPERTIES

• Acid pKa: 2.910439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.656748
• LogD (pH = 7.4): 0.7157788
• Log P: 4.200345
• Molar Refractivity: 108.6418 cm^3
• Polarizability: 40.34599 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false