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

C34H39F3O2 — CID 67733267

IUPAC5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C34H39F3O2/c1-3-5-6-7-8-9-10-21-38-32-20-19-30(33(36)34(32)37)25-13-11-24(12-14-25)29-18-16-26(22-31(29)35)27-15-17-28(4-2)39-23-27/h4,11-14,16,18-20,22,27-28H,2-3,5-10,15,17,21,23H2,1H3
InChIKeyAENWSOVNZSZLFX-UHFFFAOYSA-N
MW536.68 g/mol
LogP10.02
Rot. Bonds13

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

5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (PubChem CID 67733267) has the molecular formula C34H39F3O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.

Molecular Properties

Compound Name5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
PubChem CID67733267
Molecular FormulaC34H39F3O2
Molecular Weight536.68 g/mol
Exact Mass536.29
IUPAC Name5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
SMILESC=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
InChIInChI=1S/C34H39F3O2/c1-3-5-6-7-8-9-10-21-38-32-20-19-30(33(36)34(32)37)25-13-11-24(12-14-25)29-18-16-26(22-31(29)35)27-15-17-28(4-2)39-23-27/h4,11-14,16,18-20,22,27-28H,2-3,5-10,15,17,21,23H2,1H3
InChIKeyAENWSOVNZSZLFX-UHFFFAOYSA-N
XLogP10.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 510.02
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-butoxy-2,3-difluorophenyl)-3-fluorophenyl]-2-ethenyloxane
CID 126764940
1-[4-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-hexoxybenzene
CID 67730045
5-[4-[4-(4-decyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane
CID 67733167
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737499
5-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyloxane
CID 77344223
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
2-ethenyl-5-[4-[4-(4-ethoxy-3-fluorophenyl)phenyl]-3-fluorophenyl]oxane
CID 138459509
1-[4-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67730129
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-pentyloxane
CID 67733137
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-3-fluorophenyl]-2-heptyl-1,3-dioxane
CID 67736030

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The IUPAC name of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane (CID 67733267) is 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane.
What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is C=CC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.
What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
The InChIKey is AENWSOVNZSZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3O2/c1-3-5-6-7-8-9-10-21-38-32-20-19-30(33(36)34(32)37)25-13-11-24(12-14-25)29-18-16-26(22-31(29)35)27-15-17-28(4-2)39-23-27/h4,11-14,16,18-20,22,27-28H,2-3,5-10,15,17,21,23H2,1H3.
What are the key properties of 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane?
5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane has a molecular weight of 536.68 g/mol, XLogP of 10.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]-2-ethenyloxane is sourced from PubChem (CID 67733267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).