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

C29H29F3O2 — CID 77344952

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

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane (PubChem CID 77344952) has the molecular formula C29H29F3O2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane.

Molecular Properties

• Compound Name: 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
• PubChem CID: 77344952
• Molecular Formula: C29H29F3O2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane
• SMILES: CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)CO1
• InChI: InChI=1S/C29H29F3O2/c1-3-5-6-7-27-33-17-23(18-34-27)22-13-14-24(26(30)16-22)20-8-10-21(11-9-20)25-15-12-19(4-2)28(31)29(25)32/h3,5,8-16,23,27H,4,6-7,17-18H2,1-2H3
• InChIKey: LDCDLSUPTSEKOE-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane?

The IUPAC name of 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane (CID 77344952) is 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane.

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

The canonical SMILES for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane is CC=CCCC1OCC(c2ccc(-c3ccc(-c4ccc(CC)c(F)c4F)cc3)c(F)c2)CO1.

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

The InChIKey is LDCDLSUPTSEKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O2/c1-3-5-6-7-27-33-17-23(18-34-27)22-13-14-24(26(30)16-22)20-8-10-21(11-9-20)25-15-12-19(4-2)28(31)29(25)32/h3,5,8-16,23,27H,4,6-7,17-18H2,1-2H3.

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

5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane has a molecular weight of 466.54 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-ethyl-2,3-difluorophenyl)phenyl]-3-fluorophenyl]-2-pent-3-enyl-1,3-dioxane is sourced from PubChem (CID 77344952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).