2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine

C29H25F4NO — CID 139872124

About 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine (PubChem CID 139872124) has the molecular formula C29H25F4NO and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine.

Molecular Properties

• Compound Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine
• PubChem CID: 139872124
• Molecular Formula: C29H25F4NO
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine
• SMILES: C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H25F4NO/c1-2-3-4-5-20-7-14-26(34-18-20)23-12-13-24-22(17-23)11-10-21(28(24)31)9-6-19-8-15-27(25(30)16-19)35-29(32)33/h2-3,7-8,10-18,29H,4-6,9H2,1H3/b3-2+
• InChIKey: KTYSQFKOBDJQLL-NSCUHMNNSA-N
• XLogP: 8.08
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine?

The IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine (CID 139872124) is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine.

What is the SMILES notation for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine?

The canonical SMILES for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine is C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine?

The InChIKey is KTYSQFKOBDJQLL-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H25F4NO/c1-2-3-4-5-20-7-14-26(34-18-20)23-12-13-24-22(17-23)11-10-21(28(24)31)9-6-19-8-15-27(25(30)16-19)35-29(32)33/h2-3,7-8,10-18,29H,4-6,9H2,1H3/b3-2+.

What are the key properties of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine?

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine has a molecular weight of 479.52 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]pyridine is sourced from PubChem (CID 139872124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).