[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate

C₂₄H₂₃N₃O₂ — CID 123151259

About [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate

[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate (PubChem CID 123151259) has the molecular formula C₂₄H₂₃N₃O₂ and a molecular weight of 385.47 g/mol. Its IUPAC name is [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate.

Molecular Properties

• Compound Name: [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate
• PubChem CID: 123151259
• Molecular Formula: C₂₄H₂₃N₃O₂
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.18
• IUPAC Name: [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate
• SMILES: CCC=Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C=CCC)ccn3)n2)c1
• InChI: InChI=1S/C24H23N3O2/c1-3-5-7-18-9-11-25-21(13-18)23-15-20(29-17-28)16-24(27-23)22-14-19(8-6-4-2)10-12-26-22/h5-17H,3-4H2,1-2H3
• InChIKey: FGUBQGRXCBHZLX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?

The IUPAC name of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate (CID 123151259) is [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate.

What is the SMILES notation for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?

The canonical SMILES for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate is CCC=Cc1ccnc(-c2cc(OC=O)cc(-c3cc(C=CCC)ccn3)n2)c1.

What is the InChIKey of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?

The InChIKey is FGUBQGRXCBHZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-5-7-18-9-11-25-21(13-18)23-15-20(29-17-28)16-24(27-23)22-14-19(8-6-4-2)10-12-26-22/h5-17H,3-4H2,1-2H3.

What are the key properties of [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate?

[2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate has a molecular weight of 385.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis(4-but-1-enyl-2-pyridinyl)-4-pyridinyl] formate is sourced from PubChem (CID 123151259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123151259 — identifiers, structure, computed properties (public domain)

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