1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

C22H22F2O3 — CID 118634209

IUPAC1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESC=COc1c(F)cc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)cc1F
InChIInChI=1S/C22H22F2O3/c1-3-21-9-10-22(26-13-21,27-14-21)17-7-5-15(6-8-17)16-11-18(23)20(25-4-2)19(24)12-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3
InChIKeyTVIVLRUVLVDVHR-UHFFFAOYSA-N
MW372.41 g/mol
LogP5.54
Rot. Bonds5

About 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane

1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634209) has the molecular formula C22H22F2O3 and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118634209
Molecular FormulaC22H22F2O3
Molecular Weight372.41 g/mol
Exact Mass372.15
IUPAC Name1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
SMILESC=COc1c(F)cc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)cc1F
InChIInChI=1S/C22H22F2O3/c1-3-21-9-10-22(26-13-21,27-14-21)17-7-5-15(6-8-17)16-11-18(23)20(25-4-2)19(24)12-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3
InChIKeyTVIVLRUVLVDVHR-UHFFFAOYSA-N
XLogP5.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
CID 118634225
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
1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)
CID 159945373
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 20816614
2-(2,2-difluoroethenoxy)-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 22443443
2-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-5-(ethoxymethyl)-1,3-dioxane
CID 122500656
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
3-ethyl-3-[4-[4-(3-ethyloxetan-3-yl)phenyl]phenyl]oxetane
CID 101228583
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
1-ethyl-4-[4-(4-propylphenyl)phenyl]bicyclo[2.2.2]octane
CID 86012502
1-bromo-4-[4-(1-ethylcyclopropyl)phenyl]benzene
CID 89447294
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 123260273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane (CID 118634209) is 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is C=COc1c(F)cc(-c2ccc(C34CCC(CC)(CO3)CO4)cc2)cc1F.
What is the InChIKey of 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is TVIVLRUVLVDVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2O3/c1-3-21-9-10-22(26-13-21,27-14-21)17-7-5-15(6-8-17)16-11-18(23)20(25-4-2)19(24)12-16/h4-8,11-12H,2-3,9-10,13-14H2,1H3.
What are the key properties of 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane?
1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 372.41 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).