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

• ChemBase ID: 229372
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: C(=O)(Nc1c(OC)cccc1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C16H15ClN2O3/c1-22-14-5-3-2-4-13(14)19-16(21)11-6-8-12(9-7-11)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: ZULCPMHPXUEANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987966
• PubChem SID: 164285282
• PubChem CID: 2432554

CALCULATED PROPERTIES

• Acid pKa: 11.308435
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.682513
• LogD (pH = 7.4): 2.6824627
• Log P: 2.6825135
• Molar Refractivity: 87.6709 cm^3
• Polarizability: 32.182953 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106°C
• Hydrophobicity(logP): 2.062

Product Information

• Purity: 95%