ethyl 4-chloro-3-oxo-2-(2-phenylhydrazin-1-ylidene)butanoate

• ChemBase ID: 79728
• Molecular Formular: C12H13ClN2O3
• Molecular Mass: 268.69622
• Monoisotopic Mass: 268.06146997
• SMILES: N(=C(\C(=O)OCC)/C(=O)CCl)/Nc1ccccc1
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccccc1)/C(=O)CCl
• InChI: InChI=1S/C12H13ClN2O3/c1-2-18-12(17)11(10(16)8-13)15-14-9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3
• InChIKey: XOVAVCRVUDBWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-3-oxo-2-(2-phenylhydrazin-1-ylidene)butanoate
• IUPAC Traditional name: ethyl 4-chloro-3-oxo-2-(2-phenylhydrazin-1-ylidene)butanoate
• Synonyms: ethyl 4-chloro-3-oxo-2-(2-phenylhydrazono)butanoate

Database IDs

• MDL Number: MFCD00204500
• PubChem SID: 162044491
• PubChem CID: 5708564

CALCULATED PROPERTIES

• Acid pKa: 9.701468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7433105
• LogD (pH = 7.4): 3.7412128
• Log P: 3.7433374
• Molar Refractivity: 69.3443 cm^3
• Polarizability: 25.969625 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true