2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane

C32H43F5O4 — CID 123612296

IUPAC2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C=CC3CCC(C(F)(F)Oc4ccc(OC=C(F)F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C32H43F5O4/c1-2-3-4-5-24-19-39-31(40-20-24)25-12-8-22(9-13-25)6-7-23-10-14-26(15-11-23)32(36,37)41-27-16-17-29(28(33)18-27)38-21-30(34)35/h6-7,16-18,21-26,31H,2-5,8-15,19-20H2,1H3
InChIKeyHSACIOAUZTYBBG-UHFFFAOYSA-N
MW586.68 g/mol
LogP9.65
Rot. Bonds12

About 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane

2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 123612296) has the molecular formula C32H43F5O4 and a molecular weight of 586.68 g/mol. Its IUPAC name is 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
PubChem CID123612296
Molecular FormulaC32H43F5O4
Molecular Weight586.68 g/mol
Exact Mass586.31
IUPAC Name2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C=CC3CCC(C(F)(F)Oc4ccc(OC=C(F)F)c(F)c4)CC3)CC2)OC1
InChIInChI=1S/C32H43F5O4/c1-2-3-4-5-24-19-39-31(40-20-24)25-12-8-22(9-13-25)6-7-23-10-14-26(15-11-23)32(36,37)41-27-16-17-29(28(33)18-27)38-21-30(34)35/h6-7,16-18,21-26,31H,2-5,8-15,19-20H2,1H3
InChIKeyHSACIOAUZTYBBG-UHFFFAOYSA-N
XLogP9.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-heptyl-1,3-dioxane
CID 90180201
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
4-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-1-[(3,4-difluorophenoxy)-difluoromethyl]-2-fluorobenzene
CID 122502306
5-but-3-enyl-2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 122577214
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane;molecular hydrogen
CID 161263731
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180126
2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180120
5-[[4-[4-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-2-fluorophenyl]cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 89280243
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 70173581
2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 123484873
4-[difluoro-[4-[4-(3-propylcyclopentyl)cyclohexyl]cyclohexyl]methoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 58555559
1-(2,2-difluoroethenoxy)-4-[[4-[4-[difluoro-(4-pent-3-enylcyclohexyl)methoxy]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-2-fluorobenzene
CID 123422903

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane (CID 123612296) is 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C2CCC(C=CC3CCC(C(F)(F)Oc4ccc(OC=C(F)F)c(F)c4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The InChIKey is HSACIOAUZTYBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F5O4/c1-2-3-4-5-24-19-39-31(40-20-24)25-12-8-22(9-13-25)6-7-23-10-14-26(15-11-23)32(36,37)41-27-16-17-29(28(33)18-27)38-21-30(34)35/h6-7,16-18,21-26,31H,2-5,8-15,19-20H2,1H3.
What are the key properties of 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane?
2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 586.68 g/mol, XLogP of 9.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[[4-(2,2-difluoroethenoxy)-3-fluorophenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 123612296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).