4-(4-cyanophenyl)phenyl 4-ethylcyclohexane-1-carboxylate

• ChemBase ID: 797220
• Molecular Formular: C22H23NO2
• Molecular Mass: 333.42352
• Monoisotopic Mass: 333.17287898
• SMILES: C1(CCC(CC1)CC)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CCC1CCC(CC1)C(=O)Oc1ccc(cc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H23NO2/c1-2-16-3-9-20(10-4-16)22(24)25-21-13-11-19(12-14-21)18-7-5-17(15-23)6-8-18/h5-8,11-14,16,20H,2-4,9-10H2,1H3
• InChIKey: OYZITXKNUGHHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyanophenyl)phenyl 4-ethylcyclohexane-1-carboxylate
• IUPAC Traditional name: 4-(4-cyanophenyl)phenyl 4-ethylcyclohexane-1-carboxylate
• Synonyms: trans-4'-Cyano-[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate

Database IDs

• CAS Number: 67284-56-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9289184
• LogD (pH = 7.4): 5.9289184
• Log P: 5.9289184
• Molar Refractivity: 98.4 cm^3
• Polarizability: 39.74273 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%