[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

C27H37F3O3 — CID 20717287

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H37F3O3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(31)32-24-16-18-25(19-17-24)33-27(28,29)30/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+
InChIKeyGBHFOZFNTURKRB-ZHACJKMWSA-N
MW466.58 g/mol
LogP8.24
Rot. Bonds9

About [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate

[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (PubChem CID 20717287) has the molecular formula C27H37F3O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
PubChem CID20717287
Molecular FormulaC27H37F3O3
Molecular Weight466.58 g/mol
Exact Mass466.27
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
SMILESCCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H37F3O3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(31)32-24-16-18-25(19-17-24)33-27(28,29)30/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+
InChIKeyGBHFOZFNTURKRB-ZHACJKMWSA-N
XLogP8.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
[4-(1,1,2,2,2-pentafluoroethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 18650596
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
[4-(difluoromethoxy)phenyl] 4-pentylcyclohexane-1-carboxylate
CID 3126273
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
(4-pentanoyloxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 71328341
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
1-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]-4-(trifluoromethoxy)benzene
CID 18657404
[4-(1,2,2,2-tetrafluoroethoxy)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 57060143
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate (CID 20717287) is [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is CCCCCC1CCC(/C=C/C2CCC(C(=O)Oc3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
The InChIKey is GBHFOZFNTURKRB-ZHACJKMWSA-N. The full InChI is InChI=1S/C27H37F3O3/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-23(15-13-22)26(31)32-24-16-18-25(19-17-24)33-27(28,29)30/h10-11,16-23H,2-9,12-15H2,1H3/b11-10+.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate?
[4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 20717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).