N-(4-acetylphenyl)-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 27543
• Molecular Formular: C16H13Cl2NO3
• Molecular Mass: 338.18532
• Monoisotopic Mass: 337.02724864
• SMILES: c1(cc(ccc1OCC(=O)Nc1ccc(C(=O)C)cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO3/c1-10(20)11-2-5-13(6-3-11)19-16(21)9-22-15-7-4-12(17)8-14(15)18/h2-8H,9H2,1H3,(H,19,21)
• InChIKey: YYUQRARGQOXJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-(4-Acetylphenyl)-2-(2,4-dichlorophenoxy)-acetamide

Database IDs

• MDL Number: MFCD00028562
• PubChem SID: 160990850
• PubChem CID: 668135

CALCULATED PROPERTIES

• Acid pKa: 12.34745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4935966
• LogD (pH = 7.4): 3.4935918
• Log P: 3.4935966
• Molar Refractivity: 86.8955 cm^3
• Polarizability: 33.017685 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false