[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate

C25H30F4O3 — CID 89009018

IUPAC[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30F4O3/c1-15-2-7-18(8-3-15)24(30)32-19-11-5-16(6-12-19)4-9-17-10-13-20(21-14-31-21)23(26)22(17)25(27,28)29/h4,9-10,13,15-16,18-19,21H,2-3,5-8,11-12,14H2,1H3/b9-4+
InChIKeyKDKBKUNRAFHXLT-RUDMXATFSA-N
MW454.50 g/mol
LogP6.86
Rot. Bonds5

About [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate

[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 89009018) has the molecular formula C25H30F4O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
PubChem CID89009018
Molecular FormulaC25H30F4O3
Molecular Weight454.50 g/mol
Exact Mass454.21
IUPAC Name[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(C(=O)OC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C25H30F4O3/c1-15-2-7-18(8-3-15)24(30)32-19-11-5-16(6-12-19)4-9-17-10-13-20(21-14-31-21)23(26)22(17)25(27,28)29/h4,9-10,13,15-16,18-19,21H,2-3,5-8,11-12,14H2,1H3/b9-4+
InChIKeyKDKBKUNRAFHXLT-RUDMXATFSA-N
XLogP6.86
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-fluoro-4-[(E)-2-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]ethenyl]-3-(trifluoromethyl)phenyl]oxirane
CID 89009010
1-(4-ethoxycyclohexyl)-2-fluoro-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-3-(trifluoromethyl)benzene
CID 58953087
(4-methylcyclohexyl) 4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 59938787
2-[5-methyl-4-[(E)-2-(4-methylcyclohexyl)ethenyl]-2,3-bis(trifluoromethyl)phenyl]oxirane
CID 89227304
3-fluoro-1-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-4-[(4-methylcyclohexyl)methoxy]-2-(trifluoromethyl)benzene
CID 154547462
(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 20730861
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-[(E)-2-[4-(4-methylcyclohexyl)cyclohexyl]ethenyl]-3-(trifluoromethyl)benzene
CID 154547449
(4-methylcyclohexyl) 4-(cyclohexanecarbonyloxy)cyclohexane-1-carboxylate
CID 58650724
1-methyl-4-[2-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]ethyl]benzene;1-methyl-4-[2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]ethyl]benzene;[4-(4-methylphenoxy)carbonylcyclohexyl] 4-methylcyclohexane-1-carboxylate;[4-[2-(4-methylphenyl)ethyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate
CID 91535010
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethenyl]cyclohexane-1-carboxylate
CID 122502276

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The IUPAC name of [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate (CID 89009018) is [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)OC2CCC(/C=C/c3ccc(C4CO4)c(F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
The InChIKey is KDKBKUNRAFHXLT-RUDMXATFSA-N. The full InChI is InChI=1S/C25H30F4O3/c1-15-2-7-18(8-3-15)24(30)32-19-11-5-16(6-12-19)4-9-17-10-13-20(21-14-31-21)23(26)22(17)25(27,28)29/h4,9-10,13,15-16,18-19,21H,2-3,5-8,11-12,14H2,1H3/b9-4+.
What are the key properties of [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate?
[4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-fluoro-4-(oxiran-2-yl)-2-(trifluoromethyl)phenyl]ethenyl]cyclohexyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 89009018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).