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

C27H36FNO2 — CID 54000206

IUPAC[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H36FNO2/c1-2-3-4-5-20-6-10-22(11-7-20)23-14-16-26(17-15-23)31-27(30)24-12-8-21(9-13-24)18-25(28)19-29/h6-7,10-11,18,21,23-24,26H,2-5,8-9,12-17H2,1H3
InChIKeyKLAIFECJNRRVMZ-UHFFFAOYSA-N
MW425.59 g/mol
LogP7.17
Rot. Bonds8

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

[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate (PubChem CID 54000206) has the molecular formula C27H36FNO2 and a molecular weight of 425.59 g/mol. Its IUPAC name is [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
PubChem CID54000206
Molecular FormulaC27H36FNO2
Molecular Weight425.59 g/mol
Exact Mass425.27
IUPAC Name[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate
SMILESCCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=C(F)C#N)CC3)CC2)cc1
InChIInChI=1S/C27H36FNO2/c1-2-3-4-5-20-6-10-22(11-7-20)23-14-16-26(17-15-23)31-27(30)24-12-8-21(9-13-24)18-25(28)19-29/h6-7,10-11,18,21,23-24,26H,2-5,8-9,12-17H2,1H3
InChIKeyKLAIFECJNRRVMZ-UHFFFAOYSA-N
XLogP7.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[4-(2-cyano-2-fluoroethenyl)cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 54478833
(E)-2-fluoro-3-[4-(4-heptylphenyl)cyclohexyl]prop-2-enenitrile
CID 19613074
(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-[(E)-2-cyanoethenyl]cyclohexyl] 4-(4-butylphenyl)cyclohexane-1-carboxylate
CID 18394000
[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
(E)-2-fluoro-3-[4-[(4-pentylphenyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613183
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
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate (CID 54000206) is [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate is CCCCCc1ccc(C2CCC(OC(=O)C3CCC(C=C(F)C#N)CC3)CC2)cc1.
What is the InChIKey of [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate?
The InChIKey is KLAIFECJNRRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FNO2/c1-2-3-4-5-20-6-10-22(11-7-20)23-14-16-26(17-15-23)31-27(30)24-12-8-21(9-13-24)18-25(28)19-29/h6-7,10-11,18,21,23-24,26H,2-5,8-9,12-17H2,1H3.
What are the key properties of [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate?
[4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylphenyl)cyclohexyl] 4-(2-cyano-2-fluoroethenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54000206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).