ethyl 4-(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}acetamido)benzoate

• ChemBase ID: 119179
• Molecular Formular: C21H22N2O6
• Molecular Mass: 398.40918
• Monoisotopic Mass: 398.14778643
• SMILES: C(=O)(CC(=O)Nc1ccc(C(=O)OCC)cc1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC(=O)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C21H22N2O6/c1-3-28-20(26)14-5-9-16(10-6-14)22-18(24)13-19(25)23-17-11-7-15(8-12-17)21(27)29-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: BWCPUAMNSZPNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}acetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-{[4-(ethoxycarbonyl)phenyl]carbamoyl}acetamido)benzoate
• Synonyms: diethyl 4,4'-(malonylbis(azanediyl))dibenzoate

Database IDs

• PubChem SID: 162107352
• PubChem CID: 1368972

CALCULATED PROPERTIES

• Acid pKa: 12.723053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2580564
• LogD (pH = 7.4): 3.2580545
• Log P: 3.2580564
• Molar Refractivity: 109.0902 cm^3
• Polarizability: 40.41255 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true