Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate

C₁₈H₁₅ClN₄O₃ — CID 155490539

About Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate

Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate (PubChem CID 155490539) has the molecular formula C₁₈H₁₅ClN₄O₃ and a molecular weight of 370.80 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
• PubChem CID: 155490539
• Molecular Formula: C₁₈H₁₅ClN₄O₃
• Molecular Weight: 370.80 g/mol
• Exact Mass: 370.08
• IUPAC Name: ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(C#N)=NNc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-7-14(8-4-12)21-17(24)16(11-20)23-22-15-9-5-13(19)6-10-15/h3-10,22H,2H2,1H3,(H,21,24)
• InChIKey: DOGHAMWQKZPMEF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 103.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.80
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'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 Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?

The IUPAC name of Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate (CID 155490539) is ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate.

What is the SMILES notation for Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?

The canonical SMILES for Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=NNc2ccc(Cl)cc2)cc1.

What is the InChIKey of Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?

The InChIKey is DOGHAMWQKZPMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-7-14(8-4-12)21-17(24)16(11-20)23-22-15-9-5-13(19)6-10-15/h3-10,22H,2H2,1H3,(H,21,24).

What are the key properties of Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate?

Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate has a molecular weight of 370.80 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate is sourced from PubChem (CID 155490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155490539 — identifiers, structure, computed properties (public domain)

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