2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane

C36H43F3O2 — CID 67733836

IUPAC2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-21-32(35(38)36(34)39)27-15-13-26(14-16-27)28-18-20-31(33(37)24-28)29-17-19-30(41-25-29)12-6-4-2/h4,13-16,18,20-22,24,29-30H,2-3,5-12,17,19,23,25H2,1H3
InChIKeyMXSBMZKGYBYFLO-UHFFFAOYSA-N
MW564.73 g/mol
LogP10.80
Rot. Bonds15

About 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane

2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane (PubChem CID 67733836) has the molecular formula C36H43F3O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
PubChem CID67733836
Molecular FormulaC36H43F3O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane
SMILESC=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)cc2F)CO1
InChIInChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-21-32(35(38)36(34)39)27-15-13-26(14-16-27)28-18-20-31(33(37)24-28)29-17-19-30(41-25-29)12-6-4-2/h4,13-16,18,20-22,24,29-30H,2-3,5-12,17,19,23,25H2,1H3
InChIKeyMXSBMZKGYBYFLO-UHFFFAOYSA-N
XLogP10.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.80
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

2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733822
5-[4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764628
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2-fluorophenyl]-2-propyloxane
CID 67733391
5-[4-[4-(4-butoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-2-ethenyloxane
CID 67733684
5-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 67733937
5-[4-(4-butoxy-2,3-difluorophenyl)-2-fluorophenyl]-2-(2-methoxyethyl)oxane
CID 126764693
5-[4-(2,3-difluoro-4-propoxyphenyl)-2-fluorophenyl]-2-propyloxane
CID 126764610
2-[(E)-but-2-enoxy]-5-[4-[4-(2,3-difluoro-4-hexoxyphenyl)phenyl]-2-fluorophenyl]oxane
CID 67733779
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-3-fluorophenyl]phenyl]-2,3-difluoro-4-heptoxybenzene
CID 67737931
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
5-[4-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 67736766

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The IUPAC name of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane (CID 67733836) is 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane.
What is the SMILES notation for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The canonical SMILES for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)cc2F)CO1.
What is the InChIKey of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane?
The InChIKey is MXSBMZKGYBYFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3O2/c1-3-5-7-8-9-10-11-23-40-34-22-21-32(35(38)36(34)39)27-15-13-26(14-16-27)28-18-20-31(33(37)24-28)29-17-19-30(41-25-29)12-6-4-2/h4,13-16,18,20-22,24,29-30H,2-3,5-12,17,19,23,25H2,1H3.
What are the key properties of 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane?
2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane has a molecular weight of 564.73 g/mol, XLogP of 10.80, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2-fluorophenyl]oxane is sourced from PubChem (CID 67733836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).