N-(4-acetylphenyl)-4-(4-chloro-2-methylphenoxy)butanamide

• ChemBase ID: 27527
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)CCCOc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H20ClNO3/c1-13-12-16(20)7-10-18(13)24-11-3-4-19(23)21-17-8-5-15(6-9-17)14(2)22/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)
• InChIKey: ZVCPJTDXIXBQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01115603
• PubChem SID: 160990834
• PubChem CID: 1739914

CALCULATED PROPERTIES

• Molar Refractivity: 96.5863 cm^3
• Polarizability: 36.523735 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.647831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9286473
• LogD (pH = 7.4): 3.928647
• Log P: 3.9286473

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false