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

C28H23F4NO — CID 139874232

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

5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine (PubChem CID 139874232) has the molecular formula C28H23F4NO and a molecular weight of 465.49 g/mol. Its IUPAC name is 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine
• PubChem CID: 139874232
• Molecular Formula: C28H23F4NO
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.17
• IUPAC Name: 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine
• SMILES: C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C28H23F4NO/c1-2-3-4-19-6-13-25(33-17-19)22-11-12-23-21(16-22)10-9-20(27(23)30)8-5-18-7-14-26(24(29)15-18)34-28(31)32/h2,6-7,9-17,28H,1,3-5,8H2
• InChIKey: VESBPXWYBXSUJD-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	7.69
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 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine?

The IUPAC name of 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine (CID 139874232) is 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine.

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

The canonical SMILES for 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine is C=CCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is VESBPXWYBXSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO/c1-2-3-4-19-6-13-25(33-17-19)22-11-12-23-21(16-22)10-9-20(27(23)30)8-5-18-7-14-26(24(29)15-18)34-28(31)32/h2,6-7,9-17,28H,1,3-5,8H2.

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

5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine has a molecular weight of 465.49 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyridine is sourced from PubChem (CID 139874232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).