5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane

C32H35F3O2 — CID 67735996

About 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane (PubChem CID 67735996) has the molecular formula C32H35F3O2 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
• PubChem CID: 67735996
• Molecular Formula: C32H35F3O2
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane
• SMILES: C=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C32H35F3O2/c1-3-5-6-7-8-9-10-24-15-18-28(32(35)31(24)34)23-13-11-22(12-14-23)27-17-16-25(19-29(27)33)26-20-36-30(4-2)37-21-26/h4,11-19,26,30H,2-3,5-10,20-21H2,1H3
• InChIKey: DEDBJJOQCFPLBA-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	8.98
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-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane (CID 67735996) is 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane.

What is the SMILES notation for 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane?

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane is C=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCCCC)c(F)c4F)cc3)c(F)c2)CO1.

What is the InChIKey of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane?

The InChIKey is DEDBJJOQCFPLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O2/c1-3-5-6-7-8-9-10-24-15-18-28(32(35)31(24)34)23-13-11-22(12-14-23)27-17-16-25(19-29(27)33)26-20-36-30(4-2)37-21-26/h4,11-19,26,30H,2-3,5-10,20-21H2,1H3.

What are the key properties of 5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane?

5-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane has a molecular weight of 508.62 g/mol, XLogP of 8.98, 11 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-octylphenyl)phenyl]-3-fluorophenyl]-2-ethenyl-1,3-dioxane is sourced from PubChem (CID 67735996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).