4-cyanophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate

• ChemBase ID: 796430
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: c1(C(=O)Oc2ccc(cc2)C#N)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCC
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C24H27NO2/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(26)27-23-15-7-19(17-25)8-16-23/h7-8,11-16,18,20H,2-6,9-10H2,1H3/t18-,20-
• InChIKey: QOUBQGAGYOVSAO-KESTWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• IUPAC Traditional name: 4-cyanophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• Synonyms: 4-Cyanophenyl 4-(trans-4-butylcyclohexyl)benzoate

Database IDs

• CAS Number: 91225-21-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.226492
• LogD (pH = 7.4): 7.226492
• Log P: 7.226492
• Molar Refractivity: 108.1257 cm^3
• Polarizability: 41.934956 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%