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

• ChemBase ID: 23620
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1cc(C(=O)NC(C)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NC(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C18H18N2O4/c1-11(2)19-16(21)12-6-5-7-13(10-12)20-17(22)14-8-3-4-9-15(14)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: RNMNRZYQFPQTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-{[3-(isopropylcarbamoyl)phenyl]carbamoyl}benzoic acid
• Synonyms: 2-({3-[(Isopropylamino)carbonyl]anilino}carbonyl)-benzoic acid

Database IDs

• MDL Number: MFCD09437438
• PubChem SID: 160986927
• PubChem CID: 17197349

CALCULATED PROPERTIES

• Acid pKa: 2.9104016
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.026817309
• LogD (pH = 7.4): -0.9140351
• Log P: 2.5704129
• Molar Refractivity: 91.9902 cm^3
• Polarizability: 33.640934 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