2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane

C21H20F4O4 — CID 122500656

IUPAC2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
SMILESCCOCC1COC(c2ccc(-c3cc(F)c(OC=C(F)F)c(F)c3)cc2)OC1
InChIInChI=1S/C21H20F4O4/c1-2-26-9-13-10-28-21(29-11-13)15-5-3-14(4-6-15)16-7-17(22)20(18(23)8-16)27-12-19(24)25/h3-8,12-13,21H,2,9-11H2,1H3
InChIKeyUIBDOFKKCXTWSS-UHFFFAOYSA-N
MW412.38 g/mol
LogP5.45
Rot. Bonds7

About 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane

2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane (PubChem CID 122500656) has the molecular formula C21H20F4O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
PubChem CID122500656
Molecular FormulaC21H20F4O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
SMILESCCOCC1COC(c2ccc(-c3cc(F)c(OC=C(F)F)c(F)c3)cc2)OC1
InChIInChI=1S/C21H20F4O4/c1-2-26-9-13-10-28-21(29-11-13)15-5-3-14(4-6-15)16-7-17(22)20(18(23)8-16)27-12-19(24)25/h3-8,12-13,21H,2,9-11H2,1H3
InChIKeyUIBDOFKKCXTWSS-UHFFFAOYSA-N
XLogP5.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoroethenoxy)-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 22443443
2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
CID 123219174
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
5-[[2,6-difluoro-4-[4-(4-methylphenyl)phenyl]phenoxy]methyl]-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 130218085
5-(2-ethoxyethyl)-2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenyl]-1,3-dioxane
CID 122500762
2-(3,5-difluoro-4-methylphenyl)-5-(ethoxymethyl)-1,3-dioxane;[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] formate
CID 145140764
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145
5-[(2,6-difluoro-4-methylphenoxy)methyl]-2-[4-(5,6,7-trifluoronaphthalen-2-yl)phenyl]-1,3-dioxane
CID 130218002
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
5-[[2,6-difluoro-4-(4-methylphenyl)phenoxy]methyl]-2-(4,5,6,7-tetrafluoronaphthalen-2-yl)-1,3-dioxane;ethane
CID 145009741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane (CID 122500656) is 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane is CCOCC1COC(c2ccc(-c3cc(F)c(OC=C(F)F)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane?
The InChIKey is UIBDOFKKCXTWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4O4/c1-2-26-9-13-10-28-21(29-11-13)15-5-3-14(4-6-15)16-7-17(22)20(18(23)8-16)27-12-19(24)25/h3-8,12-13,21H,2,9-11H2,1H3.
What are the key properties of 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane has a molecular weight of 412.38 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane is sourced from PubChem (CID 122500656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).