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

• ChemBase ID: 796654
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: c1(C(=O)Oc2ccc(cc2)C#N)ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
• Canonical SMILES: CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• InChI: InChI=1S/C23H25NO2/c1-2-3-17-4-8-19(9-5-17)20-10-12-21(13-11-20)23(25)26-22-14-6-18(16-24)7-15-22/h6-7,10-15,17,19H,2-5,8-9H2,1H3/t17-,19-
• InChIKey: OOACYHPBBJELLX-UAPYVXQJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81930-17-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.7819233
• LogD (pH = 7.4): 6.7819233
• Log P: 6.7819233
• Molar Refractivity: 103.5247 cm^3
• Polarizability: 40.089935 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%