4-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide

• ChemBase ID: 230940
• Molecular Formular: C17H17ClN2O3
• Molecular Mass: 332.78148
• Monoisotopic Mass: 332.09277009
• SMILES: C(=O)(Nc1ccc(cc1)OCC)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C17H17ClN2O3/c1-2-23-15-9-7-14(8-10-15)20-17(22)12-3-5-13(6-4-12)19-16(21)11-18/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)
• InChIKey: NHIZMCRFFYCUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N-(4-ethoxyphenyl)benzamide
• Synonyms: 4-(2-Chloro-acetylamino)-N-(4-ethoxy-phenyl)-benzamide

Database IDs

• MDL Number: MFCD03964620
• PubChem SID: 164286850
• PubChem CID: 2384426

CALCULATED PROPERTIES

• Acid pKa: 11.913777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0393214
• LogD (pH = 7.4): 3.0393088
• Log P: 3.0393214
• Molar Refractivity: 92.4195 cm^3
• Polarizability: 34.0155 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%