2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane

C32H36F4O2 — CID 67735215

About 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane (PubChem CID 67735215) has the molecular formula C32H36F4O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
• PubChem CID: 67735215
• Molecular Formula: C32H36F4O2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
• SMILES: CCCCCCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCC)CO4)c(F)c3F)cc2)c(F)c1F
• InChI: InChI=1S/C32H36F4O2/c1-3-5-6-7-8-10-24-15-16-25(29(34)28(24)33)22-11-13-23(14-12-22)26-17-18-27(31(36)30(26)35)32-37-19-21(9-4-2)20-38-32/h11-18,21,32H,3-10,19-20H2,1-2H3
• InChIKey: BJTDGAQOJXFNDK-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane (CID 67735215) is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane is CCCCCCCc1ccc(-c2ccc(-c3ccc(C4OCC(CCC)CO4)c(F)c3F)cc2)c(F)c1F.

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

The InChIKey is BJTDGAQOJXFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4O2/c1-3-5-6-7-8-10-24-15-16-25(29(34)28(24)33)22-11-13-23(14-12-22)26-17-18-27(31(36)30(26)35)32-37-19-21(9-4-2)20-38-32/h11-18,21,32H,3-10,19-20H2,1-2H3.

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

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane has a molecular weight of 528.63 g/mol, XLogP of 9.55, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 67735215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).