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

• ChemBase ID: 231758
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)Nc1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)OC
• InChI: InChI=1S/C16H15ClN2O3/c1-22-12-8-6-11(7-9-12)18-16(21)13-4-2-3-5-14(13)19-15(20)10-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: RLJLNPLKHLRTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22312-68-1
• MDL Number: MFCD03987986
• PubChem SID: 164287668
• PubChem CID: 2432610

CALCULATED PROPERTIES

• Acid pKa: 11.483122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.682513
• LogD (pH = 7.4): 2.6824794
• Log P: 2.6825135
• Molar Refractivity: 87.6709 cm^3
• Polarizability: 32.182747 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%