[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate

C26H34FNO2 — CID 54478833

IUPAC[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1ccc(C2CCC(C(=O)OC3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C26H34FNO2/c1-2-3-4-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(29)30-25-15-7-20(8-16-25)17-24(27)18-28/h5-6,9-10,17,20,22-23,25H,2-4,7-8,11-16H2,1H3
InChIKeyXNOAVINHEICGOF-UHFFFAOYSA-N
MW411.56 g/mol
LogP6.78
Rot. Bonds7

About [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate

[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate (PubChem CID 54478833) has the molecular formula C26H34FNO2 and a molecular weight of 411.56 g/mol. Its IUPAC name is [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
PubChem CID54478833
Molecular FormulaC26H34FNO2
Molecular Weight411.56 g/mol
Exact Mass411.26
IUPAC Name[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
SMILESCCCCc1ccc(C2CCC(C(=O)OC3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C26H34FNO2/c1-2-3-4-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(29)30-25-15-7-20(8-16-25)17-24(27)18-28/h5-6,9-10,17,20,22-23,25H,2-4,7-8,11-16H2,1H3
InChIKeyXNOAVINHEICGOF-UHFFFAOYSA-N
XLogP6.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
CID 54000206
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
(E)-2-fluoro-3-[4-[[4-(4-pentylphenyl)cyclohexyl]oxymethyl]cyclohexyl]prop-2-enenitrile
CID 19613344
(E)-2-fluoro-3-[4-[[4-(4-heptylphenyl)cyclohexyl]methoxy]cyclohexyl]prop-2-enenitrile
CID 19612761
[4-(4-hexylphenyl)cyclohexyl] 4-(4-cyanobuta-1,3-dienyl)cyclohexane-1-carboxylate
CID 54064068
[4-(4-hexylphenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394129
[4-[(E)-4-cyanobut-3-enyl]cyclohexyl] 4-(4-pentylphenyl)cyclohexane-1-carboxylate
CID 18394061
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183
3-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 54411037
methyl 4-[2-[4-(4-pentylphenyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 54439992
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate (CID 54478833) is [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate is CCCCc1ccc(C2CCC(C(=O)OC3CCC(C=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
The InChIKey is XNOAVINHEICGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO2/c1-2-3-4-19-5-9-21(10-6-19)22-11-13-23(14-12-22)26(29)30-25-15-7-20(8-16-25)17-24(27)18-28/h5-6,9-10,17,20,22-23,25H,2-4,7-8,11-16H2,1H3.
What are the key properties of [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate?
[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate has a molecular weight of 411.56 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54478833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).