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

C36H42F4O2 — CID 67732931

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

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67732931) has the molecular formula C36H42F4O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67732931
• Molecular Formula: C36H42F4O2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.31
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C36H42F4O2/c1-3-5-7-8-9-10-11-23-41-32-22-20-29(34(38)36(32)40)27-16-14-26(15-17-27)28-18-19-30(35(39)33(28)37)31-21-13-25(24-42-31)12-6-4-2/h4,14-20,22,25,31H,2-3,5-13,21,23-24H2,1H3
• InChIKey: MVAONBHJNCEHCK-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67732931) is 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane.

What is the SMILES notation for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The canonical SMILES for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

What is the InChIKey of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

The InChIKey is MVAONBHJNCEHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4O2/c1-3-5-7-8-9-10-11-23-41-32-22-20-29(34(38)36(32)40)27-16-14-26(15-17-27)28-18-19-30(35(39)33(28)37)31-21-13-25(24-42-31)12-6-4-2/h4,14-20,22,25,31H,2-3,5-13,21,23-24H2,1H3.

What are the key properties of 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane?

5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 582.72 g/mol, XLogP of 11.14, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67732931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).