[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate

C22H26FNO2 — CID 54542637

IUPAC[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(CCC=CC=C(F)C#N)CC2)cc1
InChIInChI=1S/C22H26FNO2/c1-2-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-3-5-7-20(23)16-24/h3,5,7-9,12-13,18,21H,2,4,6,10-11,14-15H2,1H3
InChIKeyZEHWLALUJIVFSV-UHFFFAOYSA-N
MW355.45 g/mol
LogP5.68
Rot. Bonds7

About [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate

[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate (PubChem CID 54542637) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
PubChem CID54542637
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC2CCC(CCC=CC=C(F)C#N)CC2)cc1
InChIInChI=1S/C22H26FNO2/c1-2-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-3-5-7-20(23)16-24/h3,5,7-9,12-13,18,21H,2,4,6,10-11,14-15H2,1H3
InChIKeyZEHWLALUJIVFSV-UHFFFAOYSA-N
XLogP5.68
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-fluorobenzoate
CID 54505657
[4-[(E)-5-oxopent-3-enyl]cyclohexyl] 4-cyanobenzoate
CID 19612930
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105
(4-propylphenyl) 4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexane-1-carboxylate
CID 54313281
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
2-fluoro-7-[4-[4-[4-[4-(trifluoromethoxy)phenyl]butyl]cyclohexyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54036468
2-fluoro-7-[4-[1-(4-heptylcyclohexyl)ethenyl]cyclohexyl]hepta-2,4-dienenitrile
CID 173304489
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 19613099
7-[4-[2-(4-ethylphenyl)ethyl]cyclohexyl]hepta-2,4-dienenitrile
CID 54483351
5-[4-[(E)-2-[4-(4-ethylphenyl)cyclohexyl]ethenyl]cyclohexyl]-2-fluoropent-2-enenitrile
CID 67590277

Frequently Asked Questions

What is the IUPAC name of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate?
The IUPAC name of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate (CID 54542637) is [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate.
What is the SMILES notation for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate?
The canonical SMILES for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate is CCc1ccc(C(=O)OC2CCC(CCC=CC=C(F)C#N)CC2)cc1.
What is the InChIKey of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate?
The InChIKey is ZEHWLALUJIVFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-2-17-8-12-19(13-9-17)22(25)26-21-14-10-18(11-15-21)6-4-3-5-7-20(23)16-24/h3,5,7-9,12-13,18,21H,2,4,6,10-11,14-15H2,1H3.
What are the key properties of [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate?
[4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate has a molecular weight of 355.45 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-cyano-6-fluorohexa-3,5-dienyl)cyclohexyl] 4-ethylbenzoate is sourced from PubChem (CID 54542637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).