5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane

C23H31F3O3 — CID 167341455

IUPAC5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C23H31F3O3/c1-2-3-4-5-6-17-15-27-22(28-16-17)20-9-7-18(8-10-20)19-11-13-21(14-12-19)29-23(24,25)26/h7,11-14,17,20,22H,2-6,8-10,15-16H2,1H3
InChIKeyASJDOMOSWWCVOU-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.73
Rot. Bonds8

About 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane

5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane (PubChem CID 167341455) has the molecular formula C23H31F3O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
PubChem CID167341455
Molecular FormulaC23H31F3O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)OC1
InChIInChI=1S/C23H31F3O3/c1-2-3-4-5-6-17-15-27-22(28-16-17)20-9-7-18(8-10-20)19-11-13-21(14-12-19)29-23(24,25)26/h7,11-14,17,20,22H,2-6,8-10,15-16H2,1H3
InChIKeyASJDOMOSWWCVOU-UHFFFAOYSA-N
XLogP6.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876834
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-octoxybenzene
CID 57078730
pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
CID 173376232
5-propyl-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876727
5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 135303149
4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139779202

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane (CID 167341455) is 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane is CCCCCCC1COC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)OC1.
What is the InChIKey of 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
The InChIKey is ASJDOMOSWWCVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3O3/c1-2-3-4-5-6-17-15-27-22(28-16-17)20-9-7-18(8-10-20)19-11-13-21(14-12-19)29-23(24,25)26/h7,11-14,17,20,22H,2-6,8-10,15-16H2,1H3.
What are the key properties of 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane?
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane has a molecular weight of 412.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane is sourced from PubChem (CID 167341455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).