2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane

C26H22F6O3 — CID 158597486

IUPAC2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H22F6O3/c1-3-15-12-33-25(34-13-15)17-6-4-16(5-7-17)18-8-22(29)24(23(30)9-18)26(31,32)35-19-10-20(27)14(2)21(28)11-19/h4-11,15,25H,3,12-13H2,1-2H3
InChIKeyOJNZUJGUQJXFOV-UHFFFAOYSA-N
MW496.45 g/mol
LogP7.42
Rot. Bonds6

About 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane

2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane (PubChem CID 158597486) has the molecular formula C26H22F6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
PubChem CID158597486
Molecular FormulaC26H22F6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Name2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C26H22F6O3/c1-3-15-12-33-25(34-13-15)17-6-4-16(5-7-17)18-8-22(29)24(23(30)9-18)26(31,32)35-19-10-20(27)14(2)21(28)11-19/h4-11,15,25H,3,12-13H2,1-2H3
InChIKeyOJNZUJGUQJXFOV-UHFFFAOYSA-N
XLogP7.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59329518
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
CID 59328997
2-[4-[4-[[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 59330138
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763
2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane
CID 164546234
2-[4-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329958
2-butyl-5-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
CID 134429338
4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]oxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-ethyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane;2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]-5-propyloxane
CID 159816336
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane (CID 158597486) is 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane is CCC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane?
The InChIKey is OJNZUJGUQJXFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6O3/c1-3-15-12-33-25(34-13-15)17-6-4-16(5-7-17)18-8-22(29)24(23(30)9-18)26(31,32)35-19-10-20(27)14(2)21(28)11-19/h4-11,15,25H,3,12-13H2,1-2H3.
What are the key properties of 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane?
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane has a molecular weight of 496.45 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 158597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).