5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane

C32H34F4O — CID 67733078

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

5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane (PubChem CID 67733078) has the molecular formula C32H34F4O and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane.

Molecular Properties

• Compound Name: 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
• PubChem CID: 67733078
• Molecular Formula: C32H34F4O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCC)CO4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C32H34F4O/c1-3-5-7-9-24-15-16-25(30(34)29(24)33)22-11-13-23(14-12-22)26-17-18-27(32(36)31(26)35)28-19-10-21(20-37-28)8-6-4-2/h3,5,11-18,21,28H,4,6-10,19-20H2,1-2H3/b5-3+
• InChIKey: JGTHKLRGODOLKG-HWKANZROSA-N
• XLogP: 9.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	9.74
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-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane?

The IUPAC name of 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane (CID 67733078) is 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane.

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

The canonical SMILES for 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane is C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCC)CO4)c(F)c3F)cc2)c(F)c1F.

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

The InChIKey is JGTHKLRGODOLKG-HWKANZROSA-N. The full InChI is InChI=1S/C32H34F4O/c1-3-5-7-9-24-15-16-25(30(34)29(24)33)22-11-13-23(14-12-22)26-17-18-27(32(36)31(26)35)28-19-10-21(20-37-28)8-6-4-2/h3,5,11-18,21,28H,4,6-10,19-20H2,1-2H3/b5-3+.

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

5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane has a molecular weight of 510.62 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane is sourced from PubChem (CID 67733078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).