2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine

C27H20F3NO — CID 139857560

About 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine (PubChem CID 139857560) has the molecular formula C27H20F3NO and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
• PubChem CID: 139857560
• Molecular Formula: C27H20F3NO
• Molecular Weight: 431.46 g/mol
• Exact Mass: 431.15
• IUPAC Name: 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine
• SMILES: CCOc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1
• InChI: InChI=1S/C27H20F3NO/c1-2-32-24-12-11-23(31-17-24)10-6-19-4-8-20(25(28)14-19)7-3-18-5-9-21-15-26(29)27(30)16-22(21)13-18/h4-5,8-9,11-17H,2,6,10H2,1H3
• InChIKey: QUTAXKVKYGSETP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.46
LogP ≤ 5	6.24
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-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?

The IUPAC name of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine (CID 139857560) is 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine.

What is the SMILES notation for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?

The canonical SMILES for 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine is CCOc1ccc(CCc2ccc(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)nc1.

What is the InChIKey of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?

The InChIKey is QUTAXKVKYGSETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO/c1-2-32-24-12-11-23(31-17-24)10-6-19-4-8-20(25(28)14-19)7-3-18-5-9-21-15-26(29)27(30)16-22(21)13-18/h4-5,8-9,11-17H,2,6,10H2,1H3.

What are the key properties of 2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine?

2-[2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine has a molecular weight of 431.46 g/mol, XLogP of 6.24, 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-(6,7-difluoronaphthalen-2-yl)ethynyl]-3-fluorophenyl]ethyl]-5-ethoxypyridine is sourced from PubChem (CID 139857560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).