5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane

C31H33F3O2 — CID 77344920

About 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (PubChem CID 77344920) has the molecular formula C31H33F3O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• PubChem CID: 77344920
• Molecular Formula: C31H33F3O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane
• SMILES: CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C31H33F3O2/c1-3-5-6-7-9-23-14-17-27(31(34)30(23)33)22-12-10-21(11-13-22)26-16-15-24(18-28(26)32)25-19-35-29(8-4-2)36-20-25/h4,8,10-18,25,29H,3,5-7,9,19-20H2,1-2H3
• InChIKey: ZFXRZEAMLMDDBL-UHFFFAOYSA-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': '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-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane (CID 77344920) is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane is CC=CC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2)CO1.

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

The InChIKey is ZFXRZEAMLMDDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O2/c1-3-5-6-7-9-23-14-17-27(31(34)30(23)33)22-12-10-21(11-13-22)26-16-15-24(18-28(26)32)25-19-35-29(8-4-2)36-20-25/h4,8,10-18,25,29H,3,5-7,9,19-20H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-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 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-3-fluorophenyl]-2-prop-1-enyl-1,3-dioxane is sourced from PubChem (CID 77344920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).