5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane

C27H36F4O3 — CID 122577214

IUPAC5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C27H36F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)20-9-11-22(12-10-20)27(30,31)34-23-13-14-24(28)25(29)15-23/h2,13-15,18-22,26H,1,3-12,16-17H2
InChIKeyYFZUENBQJRJMRK-UHFFFAOYSA-N
MW484.57 g/mol
LogP7.50
Rot. Bonds8

About 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane

5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 122577214) has the molecular formula C27H36F4O3 and a molecular weight of 484.57 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID122577214
Molecular FormulaC27H36F4O3
Molecular Weight484.57 g/mol
Exact Mass484.26
IUPAC Name5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C27H36F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)20-9-11-22(12-10-20)27(30,31)34-23-13-14-24(28)25(29)15-23/h2,13-15,18-22,26H,1,3-12,16-17H2
InChIKeyYFZUENBQJRJMRK-UHFFFAOYSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,1,2,2-tetrafluoroethyl]cyclohexyl]-1,3-dioxane
CID 122577054
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
4-[4-[[4-(4-but-3-enylcyclohex-3-en-1-yl)cyclohexyl]-difluoromethoxy]phenyl]-1,2-difluorobenzene
CID 122578196
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 122577177
5-but-3-enyl-2-[4-[(E)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]cyclohexyl]-1,3-dioxane
CID 122577072
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
CID 123612296
4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2-difluorobenzene;methane;molecular hydrogen
CID 158144019
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577184
2-[4-[difluoro-[4-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577143
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
CID 90180201
2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane
CID 122502000

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 122577214) is 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(C3CCC(C(F)(F)Oc4ccc(F)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is YFZUENBQJRJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F4O3/c1-2-3-4-18-16-32-26(33-17-18)21-7-5-19(6-8-21)20-9-11-22(12-10-20)27(30,31)34-23-13-14-24(28)25(29)15-23/h2,13-15,18-22,26H,1,3-12,16-17H2.
What are the key properties of 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 484.57 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 122577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).