(4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid

C₁₆H₁₅N₃O₃ — CID 6390880

About (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid

(4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid (PubChem CID 6390880) has the molecular formula C₁₆H₁₅N₃O₃ and a molecular weight of 297.31 g/mol. Its IUPAC name is (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid.

Molecular Properties

• Compound Name: (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid
• PubChem CID: 6390880
• Molecular Formula: C₁₆H₁₅N₃O₃
• Molecular Weight: 297.31 g/mol
• Exact Mass: 297.11
• IUPAC Name: (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid
• SMILES: O=C(O)CC/C(=N\NC(=O)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C16H15N3O3/c20-15(21)7-6-14(12-4-2-1-3-5-12)18-19-16(22)13-8-10-17-11-9-13/h1-5,8-11H,6-7H2,(H,19,22)(H,20,21)/b18-14+
• InChIKey: KUKGXWMNCZIDQD-NBVRZTHBSA-N
• XLogP: 2.08
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.31
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid?

The IUPAC name of (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid (CID 6390880) is (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid.

What is the SMILES notation for (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid?

The canonical SMILES for (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid is O=C(O)CC/C(=N\NC(=O)c1ccncc1)c1ccccc1.

What is the InChIKey of (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid?

The InChIKey is KUKGXWMNCZIDQD-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-15(21)7-6-14(12-4-2-1-3-5-12)18-19-16(22)13-8-10-17-11-9-13/h1-5,8-11H,6-7H2,(H,19,22)(H,20,21)/b18-14+.

What are the key properties of (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid?

(4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-phenyl-4-(pyridine-4-carbonylhydrazinylidene)butanoic acid is sourced from PubChem (CID 6390880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6390880 — identifiers, structure, computed properties (public domain)

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