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

C35H41F3O — CID 67733167

IUPAC5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C35H41F3O/c1-3-5-6-7-8-9-10-11-12-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(4-2)39-24-29/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3
InChIKeyCLTAYNQJGAIALM-UHFFFAOYSA-N
MW534.71 g/mol
LogP10.57
Rot. Bonds13

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

5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (PubChem CID 67733167) has the molecular formula C35H41F3O and a molecular weight of 534.71 g/mol. Its IUPAC name is 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
PubChem CID67733167
Molecular FormulaC35H41F3O
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C35H41F3O/c1-3-5-6-7-8-9-10-11-12-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(4-2)39-24-29/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3
InChIKeyCLTAYNQJGAIALM-UHFFFAOYSA-N
XLogP10.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 510.57
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-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
CID 67735996
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]oxane
CID 67733328
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-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-ethenyloxane
CID 126764663
5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
CID 77344920
5-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyloxane
CID 77344238
2-but-3-enyl-5-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-1,3-dioxane
CID 67736168
2,3-difluoro-1-[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-heptylbenzene
CID 67729720
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-octylbenzene
CID 143772763
5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736113
5-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736126

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (CID 67733167) is 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The InChIKey is CLTAYNQJGAIALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3O/c1-3-5-6-7-8-9-10-11-12-27-18-22-32(35(38)34(27)37)26-15-13-25(14-16-26)31-21-19-28(23-33(31)36)29-17-20-30(4-2)39-24-29/h4,13-16,18-19,21-23,29-30H,2-3,5-12,17,20,24H2,1H3.
What are the key properties of 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane has a molecular weight of 534.71 g/mol, XLogP of 10.57, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 67733167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).