2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane

C25H31ClF4O2 — CID 20653842

IUPAC2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
SMILESC=CC1COC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C25H31ClF4O2/c1-2-15-13-31-24(32-14-15)19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-21(27)23(22(28)12-20)25(26,29)30/h2,11-12,15-19,24H,1,3-10,13-14H2
InChIKeyDMDPEMFPNLPFRD-UHFFFAOYSA-N
MW474.97 g/mol
LogP7.51
Rot. Bonds5

About 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane

2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane (PubChem CID 20653842) has the molecular formula C25H31ClF4O2 and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
PubChem CID20653842
Molecular FormulaC25H31ClF4O2
Molecular Weight474.97 g/mol
Exact Mass474.19
IUPAC Name2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
SMILESC=CC1COC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C25H31ClF4O2/c1-2-15-13-31-24(32-14-15)19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-21(27)23(22(28)12-20)25(26,29)30/h2,11-12,15-19,24H,1,3-10,13-14H2
InChIKeyDMDPEMFPNLPFRD-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
2-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20653922
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
5-ethenyl-2-[4-[4-[2-[2-[4-[4-(5-ethenyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976217
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene
CID 18344229
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868571
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-fluorocyclohexyl)benzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentyl-1,3-dioxane
CID 158294877
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]benzene
CID 20654096
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500670
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane (CID 20653842) is 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane is C=CC1COC(C2CCC(C3CCC(c4cc(F)c(C(F)(F)Cl)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane?
The InChIKey is DMDPEMFPNLPFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF4O2/c1-2-15-13-31-24(32-14-15)19-9-7-17(8-10-19)16-3-5-18(6-4-16)20-11-21(27)23(22(28)12-20)25(26,29)30/h2,11-12,15-19,24H,1,3-10,13-14H2.
What are the key properties of 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane?
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane has a molecular weight of 474.97 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane is sourced from PubChem (CID 20653842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).