2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane

C29H28F4O2 — CID 139859402

About 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane

2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane (PubChem CID 139859402) has the molecular formula C29H28F4O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
• PubChem CID: 139859402
• Molecular Formula: C29H28F4O2
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.20
• IUPAC Name: 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)OC1
• InChI: InChI=1S/C29H28F4O2/c1-2-3-4-5-21-17-34-27(35-18-21)13-9-20-7-11-22(25(30)15-20)10-6-19-8-12-24-23(14-19)16-26(31)29(33)28(24)32/h7-8,11-12,14-16,21,27H,2-5,9,13,17-18H2,1H3
• InChIKey: AJVXBJYOCVYTNK-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane (CID 139859402) is 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)OC1.

What is the InChIKey of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane?

The InChIKey is AJVXBJYOCVYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4O2/c1-2-3-4-5-21-17-34-27(35-18-21)13-9-20-7-11-22(25(30)15-20)10-6-19-8-12-24-23(14-19)16-26(31)29(33)28(24)32/h7-8,11-12,14-16,21,27H,2-5,9,13,17-18H2,1H3.

What are the key properties of 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane?

2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane has a molecular weight of 484.53 g/mol, XLogP of 7.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 139859402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).