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

C33H36F4O2 — CID 77345292

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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane (PubChem CID 77345292) has the molecular formula C33H36F4O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
• PubChem CID: 77345292
• Molecular Formula: C33H36F4O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.27
• IUPAC Name: 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane
• SMILES: CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1
• InChI: InChI=1S/C33H36F4O2/c1-3-5-7-9-10-24-16-17-26(31(35)30(24)34)22-12-14-23(15-13-22)27-18-19-28(33(37)32(27)36)25-20-38-29(39-21-25)11-8-6-4-2/h4,6,12-19,25,29H,3,5,7-11,20-21H2,1-2H3
• InChIKey: YVLRULDLVOGWCL-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	9.51
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]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane (CID 77345292) is 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane is CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CCCCCC)c(F)c4F)cc3)c(F)c2F)CO1.

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

The InChIKey is YVLRULDLVOGWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4O2/c1-3-5-7-9-10-24-16-17-26(31(35)30(24)34)22-12-14-23(15-13-22)27-18-19-28(33(37)32(27)36)25-20-38-29(39-21-25)11-8-6-4-2/h4,6,12-19,25,29H,3,5,7-11,20-21H2,1-2H3.

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

5-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane has a molecular weight of 540.64 g/mol, XLogP of 9.51, 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-hexylphenyl)phenyl]-2,3-difluorophenyl]-2-pent-3-enyl-1,3-dioxane is sourced from PubChem (CID 77345292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).