5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

C29H24F3NO — CID 139858373

About 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine

5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (PubChem CID 139858373) has the molecular formula C29H24F3NO and a molecular weight of 459.51 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• PubChem CID: 139858373
• Molecular Formula: C29H24F3NO
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.18
• IUPAC Name: 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• SMILES: COCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1
• InChI: InChI=1S/C29H24F3NO/c1-34-16-2-3-23-11-14-25(33-19-23)13-10-21-6-4-20(5-7-21)8-9-22-12-15-26-24(17-22)18-27(30)29(32)28(26)31/h4-7,11-12,14-15,17-19H,2-3,10,13,16H2,1H3
• InChIKey: GHDWLMWGHZPDLG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	6.42
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 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The IUPAC name of 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (CID 139858373) is 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

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

The canonical SMILES for 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is COCCCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)cc2)nc1.

What is the InChIKey of 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The InChIKey is GHDWLMWGHZPDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO/c1-34-16-2-3-23-11-14-25(33-19-23)13-10-21-6-4-20(5-7-21)8-9-22-12-15-26-24(17-22)18-27(30)29(32)28(26)31/h4-7,11-12,14-15,17-19H,2-3,10,13,16H2,1H3.

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

5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine has a molecular weight of 459.51 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxypropyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 139858373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).