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

C35H41F3O3 — CID 67734984

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

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67734984) has the molecular formula C35H41F3O3 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67734984
• Molecular Formula: C35H41F3O3
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C35H41F3O3/c1-3-5-7-8-9-11-21-39-32-20-19-29(33(37)34(32)38)27-15-13-26(14-16-27)28-17-18-30(31(36)22-28)35-40-23-25(24-41-35)12-10-6-4-2/h4,6,13-20,22,25,35H,3,5,7-12,21,23-24H2,1-2H3/b6-4+
• InChIKey: AKSTUHVLMBQPSZ-GQCTYLIASA-N
• XLogP: 10.20
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 67734984) is 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(OCCCCCCCC)c(F)c4F)cc3)cc2F)OC1.

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

The InChIKey is AKSTUHVLMBQPSZ-GQCTYLIASA-N. The full InChI is InChI=1S/C35H41F3O3/c1-3-5-7-8-9-11-21-39-32-20-19-29(33(37)34(32)38)27-15-13-26(14-16-27)28-17-18-30(31(36)22-28)35-40-23-25(24-41-35)12-10-6-4-2/h4,6,13-20,22,25,35H,3,5,7-12,21,23-24H2,1-2H3/b6-4+.

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

2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 566.70 g/mol, XLogP of 10.20, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67734984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).