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

C31H32F4O — CID 67732985

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

5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67732985) has the molecular formula C31H32F4O and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67732985
• Molecular Formula: C31H32F4O
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.24
• IUPAC Name: 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
• SMILES: C=CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C31H32F4O/c1-3-5-7-20-9-18-27(36-19-20)26-17-16-25(30(34)31(26)35)22-12-10-21(11-13-22)24-15-14-23(8-6-4-2)28(32)29(24)33/h3,10-17,20,27H,1,4-9,18-19H2,2H3
• InChIKey: ZVXPDMGOJSOEIN-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane (CID 67732985) is 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane.

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

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

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

The InChIKey is ZVXPDMGOJSOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O/c1-3-5-7-20-9-18-27(36-19-20)26-17-16-25(30(34)31(26)35)22-12-10-21(11-13-22)24-15-14-23(8-6-4-2)28(32)29(24)33/h3,10-17,20,27H,1,4-9,18-19H2,2H3.

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

5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 496.59 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[4-(4-butyl-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67732985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).