2-{[3-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 23612
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)NCCC)ccc1
• Canonical SMILES: CCCNC(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H18N2O4/c1-2-10-19-16(21)12-6-5-7-13(11-12)20-17(22)14-8-3-4-9-15(14)18(23)24/h3-9,11H,2,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: JLHRJHDECOQVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(propylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({3-[(Propylamino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09456555
• PubChem SID: 160986919
• PubChem CID: 17222596

CALCULATED PROPERTIES

• Acid pKa: 2.9104302
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.13276461
• LogD (pH = 7.4): -0.8080871
• Log P: 2.6763601
• Molar Refractivity: 92.0954 cm^3
• Polarizability: 33.64096 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