[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate

C26H35NO2 — CID 18394000

IUPAC[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1ccc(C2CCC(C(=O)OC3CCC(/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C26H35NO2/c1-2-3-5-20-7-11-22(12-8-20)23-13-15-24(16-14-23)26(28)29-25-17-9-21(10-18-25)6-4-19-27/h4,6-8,11-12,21,23-25H,2-3,5,9-10,13-18H2,1H3/b6-4+
InChIKeyJBYPUHKEXZCAEQ-GQCTYLIASA-N
MW393.57 g/mol
LogP6.48
Rot. Bonds7

About [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate

[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate (PubChem CID 18394000) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
PubChem CID18394000
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1ccc(C2CCC(C(=O)OC3CCC(/C=C/C#N)CC3)CC2)cc1
InChIInChI=1S/C26H35NO2/c1-2-3-5-20-7-11-22(12-8-20)23-13-15-24(16-14-23)26(28)29-25-17-9-21(10-18-25)6-4-19-27/h4,6-8,11-12,21,23-25H,2-3,5,9-10,13-18H2,1H3/b6-4+
InChIKeyJBYPUHKEXZCAEQ-GQCTYLIASA-N
XLogP6.48
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(E)-3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 19612778
3-[4-[1-[4-(4-butylphenyl)cyclohexyl]ethenyl]cyclohexyl]prop-2-enenitrile
CID 67589527
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
(E)-3-[4-(4-pentylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613186
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
[4-(2-cyanoethenyl)cyclohexyl] 4-butylcyclohexane-1-carboxylate
CID 54140912
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate (CID 18394000) is [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate is CCCCc1ccc(C2CCC(C(=O)OC3CCC(/C=C/C#N)CC3)CC2)cc1.
What is the InChIKey of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The InChIKey is JBYPUHKEXZCAEQ-GQCTYLIASA-N. The full InChI is InChI=1S/C26H35NO2/c1-2-3-5-20-7-11-22(12-8-20)23-13-15-24(16-14-23)26(28)29-25-17-9-21(10-18-25)6-4-19-27/h4,6-8,11-12,21,23-25H,2-3,5,9-10,13-18H2,1H3/b6-4+.
What are the key properties of [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate has a molecular weight of 393.57 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 18394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).