2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

C25H28F4O3 — CID 58151025

IUPAC2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCc1ccc(OC(F)(F)c2ccc(C3OCC(C4CCC(C)CC4)CO3)cc2F)cc1F
InChIInChI=1S/C25H28F4O3/c1-15-3-6-17(7-4-15)19-13-30-24(31-14-19)18-8-10-21(23(27)11-18)25(28,29)32-20-9-5-16(2)22(26)12-20/h5,8-12,15,17,19,24H,3-4,6-7,13-14H2,1-2H3
InChIKeyXIJYVNAKFGEYAO-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.89
Rot. Bonds5

About 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 58151025) has the molecular formula C25H28F4O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID58151025
Molecular FormulaC25H28F4O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCc1ccc(OC(F)(F)c2ccc(C3OCC(C4CCC(C)CC4)CO3)cc2F)cc1F
InChIInChI=1S/C25H28F4O3/c1-15-3-6-17(7-4-15)19-13-30-24(31-14-19)18-8-10-21(23(27)11-18)25(28,29)32-20-9-5-16(2)22(26)12-20/h5,8-12,15,17,19,24H,3-4,6-7,13-14H2,1-2H3
InChIKeyXIJYVNAKFGEYAO-UHFFFAOYSA-N
XLogP6.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

CID 59076863
CID 59076863
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
2-(3,5-difluoro-4-methylphenyl)-5-(4-methylcyclohexyl)-1,3-dioxane
CID 21136668
[4-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]-pentafluoro-λ6-sulfane
CID 21363239
5-butyl-2-[4-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-3-fluorophenyl]-1,3-dioxane
CID 154526955
5-cyclobutyl-2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]-1,3-dioxane;5-cyclobutyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]phenyl]-1,3-dioxane
CID 160630264
2-[4-[4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorophenyl]phenyl]-5-methyl-1,3-dioxane
CID 129159549
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methyl-1,3-dioxane
CID 145429759
1-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;2-[difluoro-(4-methylphenoxy)methyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene;1-[difluoro-(4-methylphenoxy)methyl]-2-fluoro-4-(4-methylcyclohexyl)benzene;(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3,5-difluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(3-fluoro-4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;(4-methylphenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 157360106
2-[4-(difluoromethoxy)-3,5-difluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane;molecular hydrogen
CID 159010713
2-[3,5-difluoro-4-[fluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 143091550
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 58151025) is 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is Cc1ccc(OC(F)(F)c2ccc(C3OCC(C4CCC(C)CC4)CO3)cc2F)cc1F.
What is the InChIKey of 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is XIJYVNAKFGEYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O3/c1-15-3-6-17(7-4-15)19-13-30-24(31-14-19)18-8-10-21(23(27)11-18)25(28,29)32-20-9-5-16(2)22(26)12-20/h5,8-12,15,17,19,24H,3-4,6-7,13-14H2,1-2H3.
What are the key properties of 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 452.49 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 58151025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).