2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane

C31H33F3O2 — CID 67736227

About 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane

2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane (PubChem CID 67736227) has the molecular formula C31H33F3O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
• PubChem CID: 67736227
• Molecular Formula: C31H33F3O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane
• SMILES: C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4COC(CCCC)OC4)cc3F)cc2)c(F)c1F
• InChI: InChI=1S/C31H33F3O2/c1-3-5-7-8-23-14-17-27(31(34)30(23)33)22-12-10-21(11-13-22)26-16-15-24(18-28(26)32)25-19-35-29(36-20-25)9-6-4-2/h3,5,10-18,25,29H,4,6-9,19-20H2,1-2H3/b5-3+
• InChIKey: BJGWSVFKYVGUHM-HWKANZROSA-N
• XLogP: 8.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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]-3-fluorophenyl]-1,3-dioxane?

The IUPAC name of 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane (CID 67736227) is 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane.

What is the SMILES notation for 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane?

The canonical SMILES for 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane is C/C=C/CCc1ccc(-c2ccc(-c3ccc(C4COC(CCCC)OC4)cc3F)cc2)c(F)c1F.

What is the InChIKey of 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane?

The InChIKey is BJGWSVFKYVGUHM-HWKANZROSA-N. The full InChI is InChI=1S/C31H33F3O2/c1-3-5-7-8-23-14-17-27(31(34)30(23)33)22-12-10-21(11-13-22)26-16-15-24(18-28(26)32)25-19-35-29(36-20-25)9-6-4-2/h3,5,10-18,25,29H,4,6-9,19-20H2,1-2H3/b5-3+.

What are the key properties of 2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane?

2-butyl-5-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-3-fluorophenyl]-1,3-dioxane has a molecular weight of 494.60 g/mol, XLogP of 8.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 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]-3-fluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).