N-[4-(2-chloropropanoyl)phenyl]butanamide

• ChemBase ID: 241746
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: C(=O)(c1ccc(NC(=O)CCC)cc1)C(Cl)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)C(Cl)C
• InChI: InChI=1S/C13H16ClNO2/c1-3-4-12(16)15-11-7-5-10(6-8-11)13(17)9(2)14/h5-9H,3-4H2,1-2H3,(H,15,16)
• InChIKey: LGSAVTNHAIAUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloropropanoyl)phenyl]butanamide
• IUPAC Traditional name: N-[4-(2-chloropropanoyl)phenyl]butanamide
• Synonyms: N-[4-(2-chloropropanoyl)phenyl]butanamide

Database IDs

• MDL Number: MFCD06366759
• PubChem SID: 164297656
• PubChem CID: 4961619

CALCULATED PROPERTIES

• Acid pKa: 13.60044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0198162
• LogD (pH = 7.4): 3.019816
• Log P: 3.0198162
• Molar Refractivity: 69.7988 cm^3
• Polarizability: 26.29907 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%