2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

C23H24F6O4 — CID 20653885

IUPAC2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C23H24F6O4/c1-2-3-4-5-14-12-30-21(31-13-14)15-10-18(24)20(19(25)11-15)23(28,29)33-17-8-6-16(7-9-17)32-22(26)27/h6-11,14,21-22H,2-5,12-13H2,1H3
InChIKeyIBOGWXIGQHJDME-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.94
Rot. Bonds10

About 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 20653885) has the molecular formula C23H24F6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
PubChem CID20653885
Molecular FormulaC23H24F6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC Name2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)F)cc3)c(F)c2)OC1
InChIInChI=1S/C23H24F6O4/c1-2-3-4-5-14-12-30-21(31-13-14)15-10-18(24)20(19(25)11-15)23(28,29)33-17-8-6-16(7-9-17)32-22(26)27/h6-11,14,21-22H,2-5,12-13H2,1H3
InChIKeyIBOGWXIGQHJDME-UHFFFAOYSA-N
XLogP6.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938
2-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 20653958
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-[4-(trifluoromethoxy)phenyl]phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59329005
2-[4-[[4-[4-[4-(difluoromethyl)-3-fluorophenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59328615
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-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328273
2-[4-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59330123
2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59328516
2-[4-[4-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329517
2-[4-[[4-[4-(4-ethenyl-3-fluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 59328172
4-[4-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2-fluorobenzonitrile
CID 59328029

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane (CID 20653885) is 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C(F)(F)Oc3ccc(OC(F)F)cc3)c(F)c2)OC1.
What is the InChIKey of 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
The InChIKey is IBOGWXIGQHJDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6O4/c1-2-3-4-5-14-12-30-21(31-13-14)15-10-18(24)20(19(25)11-15)23(28,29)33-17-8-6-16(7-9-17)32-22(26)27/h6-11,14,21-22H,2-5,12-13H2,1H3.
What are the key properties of 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane?
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 478.43 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 20653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).