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

C31H32F4O2 — CID 67735380

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

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane (PubChem CID 67735380) has the molecular formula C31H32F4O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane
• PubChem CID: 67735380
• Molecular Formula: C31H32F4O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane
• SMILES: C=CC1COC(c2ccc(-c3ccc(-c4ccc(CCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C31H32F4O2/c1-3-5-6-7-8-9-23-14-15-24(28(33)27(23)32)21-10-12-22(13-11-21)25-16-17-26(30(35)29(25)34)31-36-18-20(4-2)19-37-31/h4,10-17,20,31H,2-3,5-9,18-19H2,1H3
• InChIKey: XWJDKOIQCSUVFF-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	8.94
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 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane (CID 67735380) is 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane is C=CC1COC(c2ccc(-c3ccc(-c4ccc(CCCCCCC)c(F)c4F)cc3)c(F)c2F)OC1.

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

The InChIKey is XWJDKOIQCSUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4O2/c1-3-5-6-7-8-9-23-14-15-24(28(33)27(23)32)21-10-12-22(13-11-21)25-16-17-26(30(35)29(25)34)31-36-18-20(4-2)19-37-31/h4,10-17,20,31H,2-3,5-9,18-19H2,1H3.

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

2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-ethenyl-1,3-dioxane has a molecular weight of 512.59 g/mol, XLogP of 8.94, 10 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-ethenyl-1,3-dioxane is sourced from PubChem (CID 67735380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).