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

C34H39F3O2 — CID 67736113

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

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67736113) has the molecular formula C34H39F3O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67736113
• Molecular Formula: C34H39F3O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C34H39F3O2/c1-3-5-7-8-10-11-26-17-20-30(34(37)33(26)36)25-15-13-24(14-16-25)29-19-18-27(21-31(29)35)28-22-38-32(39-23-28)12-9-6-4-2/h4,6,13-21,28,32H,3,5,7-12,22-23H2,1-2H3/b6-4+
• InChIKey: OYMBYNLSPCRVBA-GQCTYLIASA-N
• XLogP: 9.76
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (CID 67736113) is 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.

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

The InChIKey is OYMBYNLSPCRVBA-GQCTYLIASA-N. The full InChI is InChI=1S/C34H39F3O2/c1-3-5-7-8-10-11-26-17-20-30(34(37)33(26)36)25-15-13-24(14-16-25)29-19-18-27(21-31(29)35)28-22-38-32(39-23-28)12-9-6-4-2/h4,6,13-21,28,32H,3,5,7-12,22-23H2,1-2H3/b6-4+.

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

5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 536.68 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-3-fluorophenyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67736113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).