5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane

C23H25F3O2 — CID 126764940

IUPAC5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C23H25F3O2/c1-3-5-12-27-21-11-10-19(22(25)23(21)26)18-9-7-15(13-20(18)24)16-6-8-17(4-2)28-14-16/h4,7,9-11,13,16-17H,2-3,5-6,8,12,14H2,1H3
InChIKeyLJIZWRXFIGKKLJ-UHFFFAOYSA-N
MW390.45 g/mol
LogP6.40
Rot. Bonds7

About 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane

5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane (PubChem CID 126764940) has the molecular formula C23H25F3O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
PubChem CID126764940
Molecular FormulaC23H25F3O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)c(F)c2)CO1
InChIInChI=1S/C23H25F3O2/c1-3-5-12-27-21-11-10-19(22(25)23(21)26)18-9-7-15(13-20(18)24)16-6-8-17(4-2)28-14-16/h4,7,9-11,13,16-17H,2-3,5-6,8,12,14H2,1H3
InChIKeyLJIZWRXFIGKKLJ-UHFFFAOYSA-N
XLogP6.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-(2,3-difluoro-4-pentoxyphenyl)-3-fluorophenyl]-2-propyloxane
CID 126764872
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 76816020
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-[(E)-prop-1-enyl]oxane
CID 126764951
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
2-but-1-enyl-5-[4-(4-butoxy-2,3-difluorophenyl)phenyl]oxane
CID 90823074
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
5-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethyloxane
CID 126764859
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane (CID 126764940) is 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(OCCCC)c(F)c3F)c(F)c2)CO1.
What is the InChIKey of 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane?
The InChIKey is LJIZWRXFIGKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O2/c1-3-5-12-27-21-11-10-19(22(25)23(21)26)18-9-7-15(13-20(18)24)16-6-8-17(4-2)28-14-16/h4,7,9-11,13,16-17H,2-3,5-6,8,12,14H2,1H3.
What are the key properties of 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane?
5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane has a molecular weight of 390.45 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 126764940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).