2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane

C24H38F2O5 — CID 20599492

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCOC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C24H38F2O5/c1-2-27-21-14-30-24(31-15-21)20-12-28-23(29-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-22(25)26/h11,16-21,23-24H,2-10,12-15H2,1H3
InChIKeyLGAIYRICWMFBGZ-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.15
Rot. Bonds6

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599492) has the molecular formula C24H38F2O5 and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599492
Molecular FormulaC24H38F2O5
Molecular Weight444.56 g/mol
Exact Mass444.27
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCOC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1
InChIInChI=1S/C24H38F2O5/c1-2-27-21-14-30-24(31-15-21)20-12-28-23(29-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-22(25)26/h11,16-21,23-24H,2-10,12-15H2,1H3
InChIKeyLGAIYRICWMFBGZ-UHFFFAOYSA-N
XLogP5.15
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599492) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane is CCOC1COC(C2COC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)OC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is LGAIYRICWMFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O5/c1-2-27-21-14-30-24(31-15-21)20-12-28-23(29-13-20)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-22(25)26/h11,16-21,23-24H,2-10,12-15H2,1H3.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 444.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).