2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane

C27H24F4O2 — CID 139857975

About 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 139857975) has the molecular formula C27H24F4O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
• PubChem CID: 139857975
• Molecular Formula: C27H24F4O2
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.17
• IUPAC Name: 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
• SMILES: CCCC1COC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1
• InChI: InChI=1S/C27H24F4O2/c1-2-3-19-15-32-26(33-16-19)11-6-18-13-24(29)22(25(30)14-18)9-5-17-4-8-21-20(12-17)7-10-23(28)27(21)31/h4,7-8,10,12-14,19,26H,2-3,6,11,15-16H2,1H3
• InChIKey: XJHXUDNWZZFTMV-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane (CID 139857975) is 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane.

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

The canonical SMILES for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)OC1.

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

The InChIKey is XJHXUDNWZZFTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O2/c1-2-3-19-15-32-26(33-16-19)11-6-18-13-24(29)22(25(30)14-18)9-5-17-4-8-21-20(12-17)7-10-23(28)27(21)31/h4,7-8,10,12-14,19,26H,2-3,6,11,15-16H2,1H3.

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

2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 456.48 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139857975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).