5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane

C20H26F2O2 — CID 67741105

IUPAC5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
SMILESC/C=C/CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H26F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h2-3,9-11,14-16,20H,4-8,12-13H2,1H3/b3-2+
InChIKeyFFGUJIIOWYZWSK-NSCUHMNNSA-N
MW336.42 g/mol
LogP5.19
Rot. Bonds4

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

5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane (PubChem CID 67741105) has the molecular formula C20H26F2O2 and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
PubChem CID67741105
Molecular FormulaC20H26F2O2
Molecular Weight336.42 g/mol
Exact Mass336.19
IUPAC Name5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane
SMILESC/C=C/CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H26F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h2-3,9-11,14-16,20H,4-8,12-13H2,1H3/b3-2+
InChIKeyFFGUJIIOWYZWSK-NSCUHMNNSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.19
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

2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551
CID 20632256
CID 20632256
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
2-[4-(3,4-difluorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 22406195
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane (CID 67741105) is 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane is C/C=C/CC1COC(C2CCC(c3ccc(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is FFGUJIIOWYZWSK-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H26F2O2/c1-2-3-4-14-12-23-20(24-13-14)16-7-5-15(6-8-16)17-9-10-18(21)19(22)11-17/h2-3,9-11,14-16,20H,4-8,12-13H2,1H3/b3-2+.
What are the key properties of 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane?
5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 336.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-2-[4-(3,4-difluorophenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 67741105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).