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

C26H22F4O — CID 67734353

IUPAC3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H22F4O/c1-2-4-18-10-11-20(24(28)23(18)27)16-6-8-17(9-7-16)21-12-13-22(26(30)25(21)29)19-5-3-14-31-15-19/h2,6-13,19H,1,3-5,14-15H2
InChIKeyUUJWKCGYSZKHKC-UHFFFAOYSA-N
MW426.45 g/mol
LogP7.20
Rot. Bonds5

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

3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67734353) has the molecular formula C26H22F4O and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

Compound Name3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane
PubChem CID67734353
Molecular FormulaC26H22F4O
Molecular Weight426.45 g/mol
Exact Mass426.16
IUPAC Name3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C26H22F4O/c1-2-4-18-10-11-20(24(28)23(18)27)16-6-8-17(9-7-16)21-12-13-22(26(30)25(21)29)19-5-3-14-31-15-19/h2,6-13,19H,1,3-5,14-15H2
InChIKeyUUJWKCGYSZKHKC-UHFFFAOYSA-N
XLogP7.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.45
LogP ≤ 57.20
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]-3-fluorophenyl]oxane
CID 67733394
2,3-difluoro-1-[4-[3-fluoro-4-(4-methylcyclohexyl)phenyl]phenyl]-4-prop-2-enylbenzene
CID 67730556
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735344
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-prop-1-enyloxane
CID 77344348
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorobenzene
CID 67738437
2-[4-[4-(4-but-2-enyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-ethyloxane
CID 77344166
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
CID 88998363
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylbenzene;molecular hydrogen
CID 159485452
5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-2-propyl-1,3-dioxane
CID 67736869
2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-5-methyloxane
CID 70820703
5-[4-[4-[4-[(Z)-but-2-enyl]-2,3-difluorophenyl]phenyl]-2-fluorophenyl]-2-methyl-1,3-dioxane
CID 143772791
5-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733920

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane?
The IUPAC name of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67734353) is 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane.
What is the SMILES notation for 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane?
The canonical SMILES for 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane is C=CCc1ccc(-c2ccc(-c3ccc(C4CCCOC4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane?
The InChIKey is UUJWKCGYSZKHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O/c1-2-4-18-10-11-20(24(28)23(18)27)16-6-8-17(9-7-16)21-12-13-22(26(30)25(21)29)19-5-3-14-31-15-19/h2,6-13,19H,1,3-5,14-15H2.
What are the key properties of 3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane?
3-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 426.45 g/mol, XLogP of 7.20, 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]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67734353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).