2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine

C27H21F2NO — CID 139859578

About 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine

2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine (PubChem CID 139859578) has the molecular formula C27H21F2NO and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
• PubChem CID: 139859578
• Molecular Formula: C27H21F2NO
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.16
• IUPAC Name: 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine
• SMILES: COCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1
• InChI: InChI=1S/C27H21F2NO/c1-31-14-2-3-20-6-13-27(30-18-20)24-10-9-21(26(29)17-24)7-4-19-5-8-23-16-25(28)12-11-22(23)15-19/h5-6,8-13,15-18H,2-3,14H2,1H3
• InChIKey: UWHLSZQAMQQOLY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	6.16
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine?

The IUPAC name of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine (CID 139859578) is 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine.

What is the SMILES notation for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine?

The canonical SMILES for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine is COCCCc1ccc(-c2ccc(C#Cc3ccc4cc(F)ccc4c3)c(F)c2)nc1.

What is the InChIKey of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine?

The InChIKey is UWHLSZQAMQQOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NO/c1-31-14-2-3-20-6-13-27(30-18-20)24-10-9-21(26(29)17-24)7-4-19-5-8-23-16-25(28)12-11-22(23)15-19/h5-6,8-13,15-18H,2-3,14H2,1H3.

What are the key properties of 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine?

2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine has a molecular weight of 413.47 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]-5-(3-methoxypropyl)pyridine is sourced from PubChem (CID 139859578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).