2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane

C28H20F8O4 — CID 123219174

IUPAC2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
SMILESCC=CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C28H20F8O4/c1-2-3-15-12-38-27(39-13-15)17-6-4-16(5-7-17)18-8-20(29)25(21(30)9-18)28(35,36)40-19-10-22(31)26(23(32)11-19)37-14-24(33)34/h2-11,14-15,27H,12-13H2,1H3
InChIKeyKJVHVYKIHWCXAN-UHFFFAOYSA-N
MW572.45 g/mol
LogP8.39
Rot. Bonds8

About 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane

2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane (PubChem CID 123219174) has the molecular formula C28H20F8O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
PubChem CID123219174
Molecular FormulaC28H20F8O4
Molecular Weight572.45 g/mol
Exact Mass572.12
IUPAC Name2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane
SMILESCC=CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)c(F)c3)cc2)OC1
InChIInChI=1S/C28H20F8O4/c1-2-3-15-12-38-27(39-13-15)17-6-4-16(5-7-17)18-8-20(29)25(21(30)9-18)28(35,36)40-19-10-22(31)26(23(32)11-19)37-14-24(33)34/h2-11,14-15,27H,12-13H2,1H3
InChIKeyKJVHVYKIHWCXAN-UHFFFAOYSA-N
XLogP8.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane with MolForge

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Related Compounds

2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577244
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577221
2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
CID 122500656
2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-5-prop-1-enyl-1,3-dioxane
CID 123391679
2-[4-[difluoro-[4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 122577270
1-[4-[4-[[3,5-difluoro-4-[(E)-2-fluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118683894
5-(4-but-1-enylcyclohexyl)-2-[[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 123408658
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-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 144764097
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
CID 90179603
2-[4-[4-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-pentyloxane
CID 90293857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane (CID 123219174) is 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane is CC=CC1COC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC=C(F)F)c(F)c4)c(F)c3)cc2)OC1.
What is the InChIKey of 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane?
The InChIKey is KJVHVYKIHWCXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F8O4/c1-2-3-15-12-38-27(39-13-15)17-6-4-16(5-7-17)18-8-20(29)25(21(30)9-18)28(35,36)40-19-10-22(31)26(23(32)11-19)37-14-24(33)34/h2-11,14-15,27H,12-13H2,1H3.
What are the key properties of 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane?
2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane has a molecular weight of 572.45 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-(2,2-difluoroethenoxy)-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 123219174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).