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

• ChemBase ID: 23600
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)NCCCC)ccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-2-3-11-20-17(22)13-7-6-8-14(12-13)21-18(23)15-9-4-5-10-16(15)19(24)25/h4-10,12H,2-3,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)
• InChIKey: PYKHZMSWSIGLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09436967
• PubChem SID: 160986907
• PubChem CID: 17196876

CALCULATED PROPERTIES

• Acid pKa: 2.91043
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5773333
• LogD (pH = 7.4): -0.36351848
• Log P: 3.120929
• Molar Refractivity: 96.6964 cm^3
• Polarizability: 35.47682 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false