2-{[4-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23623
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(C(=O)NCCC)cc1
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-2-11-19-16(21)12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)18(23)24/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: QJIDTEOHQSAADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({4-[(Propylamino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09452666
• PubChem SID: 160986930
• PubChem CID: 17218704

CALCULATED PROPERTIES

• Acid pKa: 2.9104683
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13276756
• LogD (pH = 7.4): -0.8080022
• Log P: 2.6763601
• Molar Refractivity: 92.0954 cm^3
• Polarizability: 33.64077 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false