4-tert-butyl-N-(3-chloropropanoyl)benzamide

• ChemBase ID: 254188
• Molecular Formular: C14H18ClNO2
• Molecular Mass: 267.75122
• Monoisotopic Mass: 267.1026065
• SMILES: C(=O)(NC(=O)CCCl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCCC(=O)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H18ClNO2/c1-14(2,3)11-6-4-10(5-7-11)13(18)16-12(17)8-9-15/h4-7H,8-9H2,1-3H3,(H,16,17,18)
• InChIKey: HGRIDTIDXGKTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-(3-chloropropanoyl)benzamide
• IUPAC Traditional name: 4-tert-butyl-N-(3-chloropropanoyl)benzamide
• Synonyms: 4-tert-butyl-N-(3-chloropropanoyl)benzamide

Database IDs

• MDL Number: MFCD09802096
• PubChem SID: 164310098
• PubChem CID: 25323918

CALCULATED PROPERTIES

• Acid pKa: 8.187592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1035905
• LogD (pH = 7.4): 3.039719
• Log P: 3.1319072
• Molar Refractivity: 72.8208 cm^3
• Polarizability: 27.874384 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.089

Product Information

• Purity: 95%