2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane

C28H42F2O3 — CID 118594214

IUPAC2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(OCC3CCC(C4CCC(CC)CC4)CC3)c(F)c2)OC1
InChIInChI=1S/C28H42F2O3/c1-3-15-28(30)18-32-27(33-19-28)24-13-14-26(25(29)16-24)31-17-21-7-11-23(12-8-21)22-9-5-20(4-2)6-10-22/h13-14,16,20-23,27H,3-12,15,17-19H2,1-2H3
InChIKeyAZGLJRZWVRSLMX-UHFFFAOYSA-N
MW464.64 g/mol
LogP7.78
Rot. Bonds8

About 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594214) has the molecular formula C28H42F2O3 and a molecular weight of 464.64 g/mol. Its IUPAC name is 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594214
Molecular FormulaC28H42F2O3
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(OCC3CCC(C4CCC(CC)CC4)CC3)c(F)c2)OC1
InChIInChI=1S/C28H42F2O3/c1-3-15-28(30)18-32-27(33-19-28)24-13-14-26(25(29)16-24)31-17-21-7-11-23(12-8-21)22-9-5-20(4-2)6-10-22/h13-14,16,20-23,27H,3-12,15,17-19H2,1-2H3
InChIKeyAZGLJRZWVRSLMX-UHFFFAOYSA-N
XLogP7.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594158
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-(4-ethylcyclohexyl)oxane-3-carboxylate
CID 118594208
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118594178
[2-fluoro-4-(5-fluoro-5-propyl-1,3-dioxan-2-yl)phenyl] 6-propyloxane-3-carboxylate
CID 118594081
5-fluoro-2-[3-fluoro-4-[2-(6-propyloxan-3-yl)ethyl]phenyl]-5-propyl-1,3-dioxane
CID 118594060
2-[4-(4-ethoxycyclohexyl)-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593933
5-fluoro-2-[3-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 118594159
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
4-[(1R,4S)-2,2-difluoro-4-(4-propylcyclohexyl)cyclohexyl]-1-ethoxy-2-fluorobenzene
CID 139604058
1-[(4-ethylcyclohexyl)methoxy]-2-fluoro-4-(4-propylphenyl)benzene
CID 67791440
2-[4-(4-ethoxycyclohexyl)phenyl]-5-fluoro-5-propyl-1,3-dioxane
CID 118593949
4-(4-ethylcyclohexyl)-2-fluoro-1-octoxybenzene
CID 57265159

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594214) is 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(OCC3CCC(C4CCC(CC)CC4)CC3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is AZGLJRZWVRSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2O3/c1-3-15-28(30)18-32-27(33-19-28)24-13-14-26(25(29)16-24)31-17-21-7-11-23(12-8-21)22-9-5-20(4-2)6-10-22/h13-14,16,20-23,27H,3-12,15,17-19H2,1-2H3.
What are the key properties of 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 464.64 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-3-fluorophenyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).