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

C32H35F3O — CID 67733865

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

2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane (PubChem CID 67733865) has the molecular formula C32H35F3O and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane.

Molecular Properties

• Compound Name: 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
• PubChem CID: 67733865
• Molecular Formula: C32H35F3O
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.26
• IUPAC Name: 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCC)OC4)c(F)c3)cc2)c(F)c1F
• InChI: InChI=1S/C32H35F3O/c1-3-5-7-8-24-15-19-29(32(35)31(24)34)23-12-10-22(11-13-23)25-16-18-28(30(33)20-25)26-14-17-27(36-21-26)9-6-4-2/h3,5,10-13,15-16,18-20,26-27H,4,6-9,14,17,21H2,1-2H3/b5-3+
• InChIKey: YQVZDAKDAGBEGL-HWKANZROSA-N
• XLogP: 9.40
• 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	492.63
LogP ≤ 5	9.40
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 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane?

The IUPAC name of 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane (CID 67733865) is 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane.

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

The canonical SMILES for 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane is C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4CCC(CCCC)OC4)c(F)c3)cc2)c(F)c1F.

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

The InChIKey is YQVZDAKDAGBEGL-HWKANZROSA-N. The full InChI is InChI=1S/C32H35F3O/c1-3-5-7-8-24-15-19-29(32(35)31(24)34)23-12-10-22(11-13-23)25-16-18-28(30(33)20-25)26-14-17-27(36-21-26)9-6-4-2/h3,5,10-13,15-16,18-20,26-27H,4,6-9,14,17,21H2,1-2H3/b5-3+.

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

2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane has a molecular weight of 492.63 g/mol, XLogP of 9.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2-fluorophenyl]oxane is sourced from PubChem (CID 67733865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).