ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate

• ChemBase ID: 86338
• Molecular Formular: C14H15ClO4
• Molecular Mass: 282.7195
• Monoisotopic Mass: 282.06588664
• SMILES: O=C(C(CC(=O)c1ccc(cc1)Cl)C(=O)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)CC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H15ClO4/c1-3-19-14(18)12(9(2)16)8-13(17)10-4-6-11(15)7-5-10/h4-7,12H,3,8H2,1-2H3
• InChIKey: FQMARORYZJGMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate
• IUPAC Traditional name: ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate
• Synonyms: ethyl 2-acetyl-4-(4-chlorophenyl)-4-oxobutanoate

Database IDs

• CAS Number: 111787-82-7
• MDL Number: MFCD00275558
• PubChem SID: 162073454
• PubChem CID: 2742178

CALCULATED PROPERTIES

• Acid pKa: 6.4290924
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7122083
• LogD (pH = 7.4): 1.7762885
• Log P: 2.526807
• Molar Refractivity: 71.5194 cm^3
• Polarizability: 27.876438 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true