2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C29H29F3O3 — CID 67734972

About 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 67734972) has the molecular formula C29H29F3O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 67734972
• Molecular Formula: C29H29F3O3
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.21
• IUPAC Name: 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)OC1
• InChI: InChI=1S/C29H29F3O3/c1-3-5-6-7-19-17-34-29(35-18-19)24-13-12-22(16-25(24)30)20-8-10-21(11-9-20)23-14-15-26(33-4-2)28(32)27(23)31/h3,5,8-16,19,29H,4,6-7,17-18H2,1-2H3/b5-3+
• InChIKey: RPKGAEBJVFUKMH-HWKANZROSA-N
• XLogP: 7.85
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	7.85
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 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 67734972) is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

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

The canonical SMILES for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2F)OC1.

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

The InChIKey is RPKGAEBJVFUKMH-HWKANZROSA-N. The full InChI is InChI=1S/C29H29F3O3/c1-3-5-6-7-19-17-34-29(35-18-19)24-13-12-22(16-25(24)30)20-8-10-21(11-9-20)23-14-15-26(33-4-2)28(32)27(23)31/h3,5,8-16,19,29H,4,6-7,17-18H2,1-2H3/b5-3+.

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

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 482.54 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-fluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 67734972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).