5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane

C25H21F3O2 — CID 89129225

IUPAC5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
SMILESC=CC1COC(c2ccc(-c3ccc(-c4ccc(CF)cc4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H21F3O2/c1-2-16-14-29-25(30-15-16)20-8-10-22(24(28)12-20)19-7-9-21(23(27)11-19)18-5-3-17(13-26)4-6-18/h2-12,16,25H,1,13-15H2
InChIKeyBAWZWPHBZFEADQ-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.62
Rot. Bonds5

About 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane

5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane (PubChem CID 89129225) has the molecular formula C25H21F3O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
PubChem CID89129225
Molecular FormulaC25H21F3O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Name5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
SMILESC=CC1COC(c2ccc(-c3ccc(-c4ccc(CF)cc4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C25H21F3O2/c1-2-16-14-29-25(30-15-16)20-8-10-22(24(28)12-20)19-7-9-21(23(27)11-19)18-5-3-17(13-26)4-6-18/h2-12,16,25H,1,13-15H2
InChIKeyBAWZWPHBZFEADQ-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.62
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]-3-fluorophenyl]-1,3-dioxane
CID 67734515
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-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-[4-(2,3-difluoro-4-pent-4-enoxyphenyl)phenyl]-3-fluorophenyl]-5-methyl-1,3-dioxane
CID 88998526
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 67734599
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-(4-cyano-3-fluorophenyl)-4-(5-ethenyl-1,3-dioxan-2-yl)benzoic acid
CID 67791473
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
5-but-3-enyl-2-[4-[4-(5,6-difluoro-4-methylcyclohexa-1,3-dien-1-yl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 143772839
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?
The IUPAC name of 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane (CID 89129225) is 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane.
What is the SMILES notation for 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?
The canonical SMILES for 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane is C=CC1COC(c2ccc(-c3ccc(-c4ccc(CF)cc4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?
The InChIKey is BAWZWPHBZFEADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O2/c1-2-16-14-29-25(30-15-16)20-8-10-22(24(28)12-20)19-7-9-21(23(27)11-19)18-5-3-17(13-26)4-6-18/h2-12,16,25H,1,13-15H2.
What are the key properties of 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane?
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane has a molecular weight of 410.44 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane is sourced from PubChem (CID 89129225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).