ethyl 4-(2-chloro-2-phenylacetamido)benzoate

• ChemBase ID: 72420
• Molecular Formular: C17H16ClNO3
• Molecular Mass: 317.76684
• Monoisotopic Mass: 317.08187106
• SMILES: C(=O)(Nc1ccc(C(=O)OCC)cc1)C(c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C(c1ccccc1)Cl
• InChI: InChI=1S/C17H16ClNO3/c1-2-22-17(21)13-8-10-14(11-9-13)19-16(20)15(18)12-6-4-3-5-7-12/h3-11,15H,2H2,1H3,(H,19,20)
• InChIKey: FDYLKGKFVPWBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloro-2-phenylacetamido)benzoate
• IUPAC Traditional name: ethyl 4-(2-chloro-2-phenylacetamido)benzoate
• Synonyms: Ethyl 4-{[chloro(phenyl)acetyl]amino}benzoate

Database IDs

• PubChem SID: 162104306
• PubChem CID: 71300037

CALCULATED PROPERTIES

• Acid pKa: 12.512046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0450144
• LogD (pH = 7.4): 4.045011
• Log P: 4.0450144
• Molar Refractivity: 86.806 cm^3
• Polarizability: 32.890865 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT