2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane

C28H25F3O — CID 88998363

IUPAC2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O/c1-3-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(4-2)17-32-26/h3-4,7-14,16,18,26H,1-2,5-6,15,17H2
InChIKeyUGCSXJRVSVTLQU-UHFFFAOYSA-N
MW434.50 g/mol
LogP7.82
Rot. Bonds6

About 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane

2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane (PubChem CID 88998363) has the molecular formula C28H25F3O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
PubChem CID88998363
Molecular FormulaC28H25F3O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane
SMILESC=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CO4)cc3F)cc2)c(F)c1F
InChIInChI=1S/C28H25F3O/c1-3-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(4-2)17-32-26/h3-4,7-14,16,18,26H,1-2,5-6,15,17H2
InChIKeyUGCSXJRVSVTLQU-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 57.82
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
5-ethenyl-2-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67734515
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561
2-[4-[4-[2-[4-(4-ethenylcyclohexen-1-yl)-2,3-difluorophenyl]ethyl]phenyl]-3-fluorophenyl]oxirane
CID 88953422
2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-5-methyloxane
CID 70820693
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-pent-4-enylbenzene
CID 88998095
2-[4-[4-(2,3-difluoro-4-propylphenyl)phenyl]-3-fluorophenyl]-5-propyloxane
CID 67732127
2-[4-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-3-fluorophenyl]-5-[(E)-prop-1-enyl]oxane
CID 67732287
2-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344030
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-3-fluorophenyl]-5-prop-1-enyloxane
CID 77344034

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane (CID 88998363) is 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane is C=CCc1ccc(-c2ccc(-c3ccc(C4CCC(C=C)CO4)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane?
The InChIKey is UGCSXJRVSVTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O/c1-3-5-21-11-14-24(28(31)27(21)30)20-9-7-19(8-10-20)23-13-12-22(16-25(23)29)26-15-6-18(4-2)17-32-26/h3-4,7-14,16,18,26H,1-2,5-6,15,17H2.
What are the key properties of 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane?
2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane has a molecular weight of 434.50 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-3-fluorophenyl]-5-ethenyloxane is sourced from PubChem (CID 88998363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).