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

• ChemBase ID: 27528
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: c1(C(=O)C)cc(NC(=O)CCCOc2c(cc(cc2)Cl)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H20ClNO3/c1-13-11-16(20)8-9-18(13)24-10-4-7-19(23)21-17-6-3-5-15(12-17)14(2)22/h3,5-6,8-9,11-12H,4,7,10H2,1-2H3,(H,21,23)
• InChIKey: GULISNOUJUMPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01115605
• PubChem SID: 160990835
• PubChem CID: 1739915

CALCULATED PROPERTIES

• Acid pKa: 13.874933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9286473
• LogD (pH = 7.4): 3.928647
• Log P: 3.9286473
• Molar Refractivity: 96.5863 cm^3
• Polarizability: 36.523926 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false