4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol

C20H18F6O4 — CID 90282497

IUPAC4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
SMILESCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(O)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H18F6O4/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(25,26)30-12-6-15(23)18(27)16(24)7-12/h4-7,10,19,27H,2-3,8-9H2,1H3
InChIKeyOOBIRJSVVFGUOC-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.54
Rot. Bonds6

About 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol

4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol (PubChem CID 90282497) has the molecular formula C20H18F6O4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
PubChem CID90282497
Molecular FormulaC20H18F6O4
Molecular Weight436.35 g/mol
Exact Mass436.11
IUPAC Name4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol
SMILESCCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(O)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H18F6O4/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(25,26)30-12-6-15(23)18(27)16(24)7-12/h4-7,10,19,27H,2-3,8-9H2,1H3
InChIKeyOOBIRJSVVFGUOC-UHFFFAOYSA-N
XLogP5.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol with MolForge

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Related Compounds

4-[[2,6-difluoro-4-[2-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorophenol
CID 90282603
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(5-propyloxan-2-yl)-1,3-dioxane
CID 59207574
2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane;formaldehyde
CID 159227680
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 59329941
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
5-butyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 58362062
2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 123484873
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-heptyl-1,3-dioxane
CID 59330031
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329888
2-[4-[4-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 134222409
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol?
The IUPAC name of 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol (CID 90282497) is 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol.
What is the SMILES notation for 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol?
The canonical SMILES for 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol is CCCC1COC(c2cc(F)c(C(F)(F)Oc3cc(F)c(O)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol?
The InChIKey is OOBIRJSVVFGUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6O4/c1-2-3-10-8-28-19(29-9-10)11-4-13(21)17(14(22)5-11)20(25,26)30-12-6-15(23)18(27)16(24)7-12/h4-7,10,19,27H,2-3,8-9H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol?
4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol has a molecular weight of 436.35 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2,6-difluorophenol is sourced from PubChem (CID 90282497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).