5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

C28H22F3NO — CID 139857673

About 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (PubChem CID 139857673) has the molecular formula C28H22F3NO and a molecular weight of 445.48 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• PubChem CID: 139857673
• Molecular Formula: C28H22F3NO
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.17
• IUPAC Name: 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• SMILES: COCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
• InChI: InChI=1S/C28H22F3NO/c1-33-15-14-22-9-12-24(32-18-22)11-8-20-4-2-19(3-5-20)6-7-21-10-13-25-23(16-21)17-26(29)28(31)27(25)30/h2-5,9-10,12-13,16-18H,8,11,14-15H2,1H3
• InChIKey: FWLCTYMXFNYOAX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The IUPAC name of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (CID 139857673) is 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

What is the SMILES notation for 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The canonical SMILES for 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is COCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1.

What is the InChIKey of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The InChIKey is FWLCTYMXFNYOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO/c1-33-15-14-22-9-12-24(32-18-22)11-8-20-4-2-19(3-5-20)6-7-21-10-13-25-23(16-21)17-26(29)28(31)27(25)30/h2-5,9-10,12-13,16-18H,8,11,14-15H2,1H3.

What are the key properties of 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine has a molecular weight of 445.48 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 139857673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).