5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane

C22H27F3O2 — CID 135303149

IUPAC5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2CC=C(c3ccc(C(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C22H27F3O2/c1-2-3-4-5-16-14-26-21(27-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(23,24)25/h2-3,6,10-13,16,19,21H,4-5,7-9,14-15H2,1H3/b3-2+
InChIKeyLTEOSGYPUDNEPH-NSCUHMNNSA-N
MW380.45 g/mol
LogP6.23
Rot. Bonds5

About 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane

5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane (PubChem CID 135303149) has the molecular formula C22H27F3O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
PubChem CID135303149
Molecular FormulaC22H27F3O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2CC=C(c3ccc(C(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C22H27F3O2/c1-2-3-4-5-16-14-26-21(27-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(23,24)25/h2-3,6,10-13,16,19,21H,4-5,7-9,14-15H2,1H3/b3-2+
InChIKeyLTEOSGYPUDNEPH-NSCUHMNNSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341454
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 126551449
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67740179
1-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pent-3-enylcyclohexyl)cyclohexen-1-yl]benzene
CID 77345864
2-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 90180080
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-pent-3-enyl-1,3-dioxane
CID 54334191
2-[4-(4-fluorocyclohex-3-en-1-yl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 22876128
5-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876728
1-[4-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexen-1-yl]phenyl]phenyl]-2,3-difluoro-4-pentoxybenzene
CID 67740248
CID 88998500
CID 88998500

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The IUPAC name of 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane (CID 135303149) is 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane is C/C=C/CCC1COC(C2CC=C(c3ccc(C(F)(F)F)cc3)CC2)OC1.
What is the InChIKey of 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The InChIKey is LTEOSGYPUDNEPH-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H27F3O2/c1-2-3-4-5-16-14-26-21(27-15-16)19-8-6-17(7-9-19)18-10-12-20(13-11-18)22(23,24)25/h2-3,6,10-13,16,19,21H,4-5,7-9,14-15H2,1H3/b3-2+.
What are the key properties of 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane has a molecular weight of 380.45 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane is sourced from PubChem (CID 135303149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).