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

C29H22F5NO — CID 139857115

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

5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (PubChem CID 139857115) has the molecular formula C29H22F5NO and a molecular weight of 495.49 g/mol. Its IUPAC name is 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• PubChem CID: 139857115
• Molecular Formula: C29H22F5NO
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.16
• IUPAC Name: 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
• SMILES: CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1
• InChI: InChI=1S/C29H22F5NO/c1-2-3-12-36-22-9-8-21(35-17-22)7-4-19-14-25(30)24(26(31)15-19)11-6-18-5-10-23-20(13-18)16-27(32)29(34)28(23)33/h5,8-10,13-17H,2-4,7,12H2,1H3
• InChIKey: FTKKPZRYMNVQSL-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	7.29
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-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine?

The IUPAC name of 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine (CID 139857115) is 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine.

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

The canonical SMILES for 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is CCCCOc1ccc(CCc2cc(F)c(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)nc1.

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

The InChIKey is FTKKPZRYMNVQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5NO/c1-2-3-12-36-22-9-8-21(35-17-22)7-4-19-14-25(30)24(26(31)15-19)11-6-18-5-10-23-20(13-18)16-27(32)29(34)28(23)33/h5,8-10,13-17H,2-4,7,12H2,1H3.

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

5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine has a molecular weight of 495.49 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[3,5-difluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 139857115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).