N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)acetamide

• ChemBase ID: 27526
• Molecular Formular: C17H16ClNO3
• Molecular Mass: 317.76684
• Monoisotopic Mass: 317.08187106
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C17H16ClNO3/c1-11-8-14(18)6-7-16(11)22-10-17(21)19-15-5-3-4-13(9-15)12(2)20/h3-9H,10H2,1-2H3,(H,19,21)
• InChIKey: BAGYHHKEYVIRLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• Synonyms: N-(3-Acetylphenyl)-2-(4-chloro-2-methylphenoxy)-acetamide

Database IDs

• MDL Number: MFCD01115557
• PubChem SID: 160990833
• PubChem CID: 773727

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 12.461829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4029734
• LogD (pH = 7.4): 3.4029696
• Log P: 3.4029734
• Molar Refractivity: 87.1319 cm^3
• Polarizability: 32.847958 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false