ethyl 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoate

• ChemBase ID: 83040
• Molecular Formular: C14H11Cl2NO2
• Molecular Mass: 296.14864
• Monoisotopic Mass: 295.01668396
• SMILES: N#C/C(=C\C=C(\c1ccc(cc1)Cl)/Cl)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/C=C(/c1ccc(cc1)Cl)\Cl)/C#N
• InChI: InChI=1S/C14H11Cl2NO2/c1-2-19-14(18)11(9-17)5-8-13(16)10-3-6-12(15)7-4-10/h3-8H,2H2,1H3
• InChIKey: TYWWSJQBRVLWBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoate
• IUPAC Traditional name: ethyl 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoate
• Synonyms: ethyl 5-chloro-5-(4-chlorophenyl)-2-cyanopenta-2,4-dienoate

Database IDs

• MDL Number: MFCD02180481
• PubChem SID: 162070159
• PubChem CID: 5709096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9693036
• LogD (pH = 7.4): 3.9693036
• Log P: 3.9693036
• Molar Refractivity: 77.4708 cm^3
• Polarizability: 28.987635 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true