2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase ID: 225452
• Molecular Formular: C19H17NO7
• Molecular Mass: 371.34078
• Monoisotopic Mass: 371.10050189
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)OC
• InChI: InChI=1S/C19H17NO7/c1-26-18(24)12-7-8-14(19(25)27-2)15(9-12)20-16(21)10-11-5-3-4-6-13(11)17(22)23/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OVDHXVHMRPCTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC Traditional name: 2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

Database IDs

• PubChem SID: 164281362
• PubChem CID: 56763653

CALCULATED PROPERTIES

• Acid pKa: 3.8516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.707456
• LogD (pH = 7.4): 0.12190065
• Log P: 3.3598328
• Molar Refractivity: 96.9497 cm^3
• Polarizability: 36.067158 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds