(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C23H18Cl3N3O3 — CID 19157484

About (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157484) has the molecular formula C23H18Cl3N3O3 and a molecular weight of 490.77 g/mol. Its IUPAC name is (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157484
• Molecular Formula: C23H18Cl3N3O3
• Molecular Weight: 490.77 g/mol
• Exact Mass: 489.04
• IUPAC Name: (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2
• InChI: InChI=1S/C23H18Cl3N3O3/c1-12-20-17(28-29-22(30)13-4-2-5-14(24)10-13)6-3-7-19(20)32-21(12)23(31)27-18-11-15(25)8-9-16(18)26/h2,4-5,8-11H,3,6-7H2,1H3,(H,27,31)(H,29,30)/b28-17+
• InChIKey: SQFBZHNVSWDIMM-OGLMXYFKSA-N
• XLogP: 6.27
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.77
LogP ≤ 5	6.27
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-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157484) is (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

What is the SMILES notation for (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)oc2c1/C(=N/NC(=O)c1cccc(Cl)c1)CCC2.

What is the InChIKey of (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The InChIKey is SQFBZHNVSWDIMM-OGLMXYFKSA-N. The full InChI is InChI=1S/C23H18Cl3N3O3/c1-12-20-17(28-29-22(30)13-4-2-5-14(24)10-13)6-3-7-19(20)32-21(12)23(31)27-18-11-15(25)8-9-16(18)26/h2,4-5,8-11H,3,6-7H2,1H3,(H,27,31)(H,29,30)/b28-17+.

What are the key properties of (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 490.77 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).