2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C27H22F4O2 — CID 139858514

About 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 139858514) has the molecular formula C27H22F4O2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• PubChem CID: 139858514
• Molecular Formula: C27H22F4O2
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.16
• IUPAC Name: 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
• SMILES: C/C=C/CCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
• InChI: InChI=1S/C27H22F4O2/c1-2-3-4-5-18-15-32-27(33-16-18)20-13-24(29)22(25(30)14-20)10-7-17-6-9-21-19(12-17)8-11-23(28)26(21)31/h2-3,6,8-9,11-14,18,27H,4-5,15-16H2,1H3/b3-2+
• InChIKey: PGNDJXDFGJEVFK-NSCUHMNNSA-N
• XLogP: 6.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The IUPAC name of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 139858514) is 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

What is the SMILES notation for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The canonical SMILES for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

The InChIKey is PGNDJXDFGJEVFK-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H22F4O2/c1-2-3-4-5-18-15-32-27(33-16-18)20-13-24(29)22(25(30)14-20)10-7-17-6-9-21-19(12-17)8-11-23(28)26(21)31/h2-3,6,8-9,11-14,18,27H,4-5,15-16H2,1H3/b3-2+.

What are the key properties of 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane?

2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 454.46 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 139858514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).