ethyl (2Z)-4-(2-azidoethoxy)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate

• ChemBase ID: 168417
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: C(=C(\C(=O)COCCN=[N+]=[N-])/C(=O)OCC)/c1ccccc1Cl
• Canonical SMILES: CCOC(=O)/C(=C\c1ccccc1Cl)/C(=O)COCCN=[N+]=[N-]
• InChI: InChI=1S/C15H16ClN3O4/c1-2-23-15(21)12(9-11-5-3-4-6-13(11)16)14(20)10-22-8-7-18-19-17/h3-6,9H,2,7-8,10H2,1H3/b12-9-
• InChIKey: HQXNJWVJUXHPTB-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-4-(2-azidoethoxy)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
• IUPAC Traditional name: ethyl (2Z)-4-(2-azidoethoxy)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
• Synonyms: 4-(2-Azidoethoxy)-2-(2-chlorobenzylidene)-3-oxobutanoic Acid Ethyl Ester; 4-(2-Azidoethoxy)-2-[(2-chlorophenyl)methylene]-3-oxo-butanoic Acid Ethyl Ester; Ethyl (2-Azidoethoxy)aceto-2-(2-chlorophenylmethlene)acetate

Database IDs

• CAS Number: 837427-86-8
• PubChem SID: 162262549
• PubChem CID: 29979675

CALCULATED PROPERTIES

• Acid pKa: 19.608831
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.23511
• LogD (pH = 7.4): 3.23511
• Log P: 3.3491557
• Molar Refractivity: 86.046 cm^3
• Polarizability: 32.492958 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: Brown Oil
• Melting Point: 143-145°C