4-(4-chlorophenyl)-N-cyclopropyl-2,4-dioxobutanamide

• ChemBase ID: 254358
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: C(=O)(C(=O)CC(=O)c1ccc(cc1)Cl)NC1CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(=O)C(=O)NC1CC1
• InChI: InChI=1S/C13H12ClNO3/c14-9-3-1-8(2-4-9)11(16)7-12(17)13(18)15-10-5-6-10/h1-4,10H,5-7H2,(H,15,18)
• InChIKey: JIKMRTFNDCPUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-cyclopropyl-2,4-dioxobutanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-cyclopropyl-2,4-dioxobutanamide
• Synonyms: 4-(4-chlorophenyl)-N-cyclopropyl-2,4-dioxobutanamide

Database IDs

• MDL Number: MFCD09802150
• PubChem SID: 164310268
• PubChem CID: 17525399

CALCULATED PROPERTIES

• Acid pKa: 5.0678525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6306787
• LogD (pH = 7.4): -0.07833772
• Log P: 2.1986842
• Molar Refractivity: 66.8858 cm^3
• Polarizability: 25.757133 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.009

Product Information

• Purity: 95%