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

C26H22F4O3 — CID 67735388

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

5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (PubChem CID 67735388) has the molecular formula C26H22F4O3 and a molecular weight of 458.45 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• PubChem CID: 67735388
• Molecular Formula: C26H22F4O3
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.15
• IUPAC Name: 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
• SMILES: C=CC1COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)c(F)c2F)OC1
• InChI: InChI=1S/C26H22F4O3/c1-3-15-13-32-26(33-14-15)20-10-9-18(22(27)24(20)29)16-5-7-17(8-6-16)19-11-12-21(31-4-2)25(30)23(19)28/h3,5-12,15,26H,1,4,13-14H2,2H3
• InChIKey: NCCPYSRBVYGVGA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane (CID 67735388) is 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane.

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

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

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

The InChIKey is NCCPYSRBVYGVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O3/c1-3-15-13-32-26(33-14-15)20-10-9-18(22(27)24(20)29)16-5-7-17(8-6-16)19-11-12-21(31-4-2)25(30)23(19)28/h3,5-12,15,26H,1,4,13-14H2,2H3.

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

5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane has a molecular weight of 458.45 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane is sourced from PubChem (CID 67735388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).