N-(3-acetylphenyl)-4-(2,4-dichlorophenoxy)butanamide

• ChemBase ID: 27546
• Molecular Formular: C18H17Cl2NO3
• Molecular Mass: 366.23848
• Monoisotopic Mass: 365.05854877
• SMILES: c1(cc(ccc1OCCCC(=O)Nc1cc(C(=O)C)ccc1)Cl)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)CCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H17Cl2NO3/c1-12(22)13-4-2-5-15(10-13)21-18(23)6-3-9-24-17-8-7-14(19)11-16(17)20/h2,4-5,7-8,10-11H,3,6,9H2,1H3,(H,21,23)
• InChIKey: AOGTXCQXTXGYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00705626
• PubChem SID: 160990853
• PubChem CID: 1628377

CALCULATED PROPERTIES

• Acid pKa: 13.874933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0192704
• LogD (pH = 7.4): 4.0192704
• Log P: 4.0192704
• Molar Refractivity: 96.3499 cm^3
• Polarizability: 36.682625 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