N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-chloroacetamido)benzamide

• ChemBase ID: 232107
• Molecular Formular: C17H16Cl2N2O3
• Molecular Mass: 367.22654
• Monoisotopic Mass: 366.05379774
• SMILES: C(=O)(c1c(NC(=O)CCl)cccc1)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C17H16Cl2N2O3/c1-10-7-14(15(24-2)8-12(10)19)21-17(23)11-5-3-4-6-13(11)20-16(22)9-18/h3-8H,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: HXEUPOMOCLHUKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-chloroacetamido)benzamide
• IUPAC Traditional name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2-chloroacetamido)benzamide
• Synonyms: 2-(2-Chloro-acetylamino)-N-(4-chloro-2-methoxy-5-methyl-phenyl)-benzamide

Database IDs

• MDL Number: MFCD04606712
• PubChem SID: 164288017
• PubChem CID: 2435433

CALCULATED PROPERTIES

• Acid pKa: 10.823969
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7999775
• LogD (pH = 7.4): 3.7998242
• Log P: 3.7999797
• Molar Refractivity: 97.5169 cm^3
• Polarizability: 35.855194 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.772

Product Information

• Purity: 95%