3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane

C26H23F3O — CID 67733394

IUPAC3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C26H23F3O/c1-2-4-19-10-13-23(26(29)25(19)28)18-8-6-17(7-9-18)22-12-11-20(15-24(22)27)21-5-3-14-30-16-21/h2,6-13,15,21H,1,3-5,14,16H2
InChIKeySFYCITVBAHBKLX-UHFFFAOYSA-N
MW408.46 g/mol
LogP7.06
Rot. Bonds5

About 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane

3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane (PubChem CID 67733394) has the molecular formula C26H23F3O and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane.

Molecular Properties

Compound Name3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane
PubChem CID67733394
Molecular FormulaC26H23F3O
Molecular Weight408.46 g/mol
Exact Mass408.17
IUPAC Name3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C26H23F3O/c1-2-4-19-10-13-23(26(29)25(19)28)18-8-6-17(7-9-18)22-12-11-20(15-24(22)27)21-5-3-14-30-16-21/h2,6-13,15,21H,1,3-5,14,16H2
InChIKeySFYCITVBAHBKLX-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67734353
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
1-[(Z)-but-2-enyl]-2,3-difluoro-4-[4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]benzene
CID 143772631
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67734515
5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
CID 67730556
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733232
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733267

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane?
The IUPAC name of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane (CID 67733394) is 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane.
What is the SMILES notation for 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane?
The canonical SMILES for 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane is C=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane?
The InChIKey is SFYCITVBAHBKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O/c1-2-4-19-10-13-23(26(29)25(19)28)18-8-6-17(7-9-18)22-12-11-20(15-24(22)27)21-5-3-14-30-16-21/h2,6-13,15,21H,1,3-5,14,16H2.
What are the key properties of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane?
3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane has a molecular weight of 408.46 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]oxane is sourced from PubChem (CID 67733394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).