5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane

C24H27F3O — CID 126764663

IUPAC5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2F)CO1
InChIInChI=1S/C24H27F3O/c1-3-5-6-7-16-9-13-21(24(27)23(16)26)17-10-12-20(22(25)14-17)18-8-11-19(4-2)28-15-18/h4,9-10,12-14,18-19H,2-3,5-8,11,15H2,1H3
InChIKeyLSJNVEDLNLBOAF-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.95
Rot. Bonds7

About 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane

5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane (PubChem CID 126764663) has the molecular formula C24H27F3O and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
PubChem CID126764663
Molecular FormulaC24H27F3O
Molecular Weight388.47 g/mol
Exact Mass388.20
IUPAC Name5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2F)CO1
InChIInChI=1S/C24H27F3O/c1-3-5-6-7-16-9-13-21(24(27)23(16)26)17-10-12-20(22(25)14-17)18-8-11-19(4-2)28-15-18/h4,9-10,12-14,18-19H,2-3,5-8,11,15H2,1H3
InChIKeyLSJNVEDLNLBOAF-UHFFFAOYSA-N
XLogP6.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyloxane
CID 77344287
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-pentyloxane
CID 67733439
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-pent-3-enyloxane
CID 77344309
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 67737890
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-2-[(E)-prop-1-enyl]-1,3-dioxane
CID 67736639
5-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-2-methyloxane
CID 126764591
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-propyl-1,3-dioxane
CID 67736353
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77345127
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane (CID 126764663) is 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(CCCCC)c(F)c3F)cc2F)CO1.
What is the InChIKey of 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane?
The InChIKey is LSJNVEDLNLBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O/c1-3-5-6-7-16-9-13-21(24(27)23(16)26)17-10-12-20(22(25)14-17)18-8-11-19(4-2)28-15-18/h4,9-10,12-14,18-19H,2-3,5-8,11,15H2,1H3.
What are the key properties of 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane?
5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane has a molecular weight of 388.47 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 126764663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).