ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate

• ChemBase ID: 83396
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: N#C/C(=C\C=C(\c1ccc(cc1)C(C)(C)C)/Cl)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/C=C(/c1ccc(cc1)C(C)(C)C)\Cl)/C#N
• InChI: InChI=1S/C18H20ClNO2/c1-5-22-17(21)14(12-20)8-11-16(19)13-6-9-15(10-7-13)18(2,3)4/h6-11H,5H2,1-4H3
• InChIKey: WYSOQYZTULQLTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
• IUPAC Traditional name: ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
• Synonyms: ethyl 5-[4-(tert-butyl)phenyl]-5-chloro-2-cyanopenta-2,4-dienoate

Database IDs

• MDL Number: MFCD00100761
• PubChem SID: 162070514
• PubChem CID: 5709180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.910315
• LogD (pH = 7.4): 4.910315
• Log P: 4.910315
• Molar Refractivity: 91.3319 cm^3
• Polarizability: 34.36424 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true