5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane

C26H23F3O2 — CID 67734515

IUPAC5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C26H23F3O2/c1-3-16-14-30-26(31-15-16)20-10-11-21(23(27)13-20)18-5-7-19(8-6-18)22-12-9-17(4-2)24(28)25(22)29/h3,5-13,16,26H,1,4,14-15H2,2H3
InChIKeyWQRPEBLRMMKKHG-UHFFFAOYSA-N
MW424.46 g/mol
LogP6.85
Rot. Bonds5

About 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane

5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 67734515) has the molecular formula C26H23F3O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
PubChem CID67734515
Molecular FormulaC26H23F3O2
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
SMILESC=CC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)OC1
InChIInChI=1S/C26H23F3O2/c1-3-16-14-30-26(31-15-16)20-10-11-21(23(27)13-20)18-5-7-19(8-6-18)22-12-9-17(4-2)24(28)25(22)29/h3,5-13,16,26H,1,4,14-15H2,2H3
InChIKeyWQRPEBLRMMKKHG-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735344
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 89129225
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane
CID 67735380
2-[4-[4-(5,6-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-5-ethenyl-1,3-dioxane
CID 143773092
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
CID 77344952
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-3-fluorophenyl]-5-octyl-1,3-dioxane
CID 67734760
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]oxane
CID 67733316

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The IUPAC name of 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane (CID 67734515) is 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane.
What is the SMILES notation for 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The canonical SMILES for 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane is C=CC1COC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)OC1.
What is the InChIKey of 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
The InChIKey is WQRPEBLRMMKKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O2/c1-3-16-14-30-26(31-15-16)20-10-11-21(23(27)13-20)18-5-7-19(8-6-18)22-12-9-17(4-2)24(28)25(22)29/h3,5-13,16,26H,1,4,14-15H2,2H3.
What are the key properties of 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane?
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 424.46 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67734515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).