2-({[2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225394
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H15NO5/c1-23-17(22)13-8-4-5-9-14(13)18-15(19)10-11-6-2-3-7-12(11)16(20)21/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: QGCGEEILHVNKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2-(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281304
• PubChem CID: 56763598

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7039791
• LogD (pH = 7.4): 0.118426956
• Log P: 3.356356
• Molar Refractivity: 84.9244 cm^3
• Polarizability: 31.581747 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds