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

C23H18Cl2IN3O3 — CID 19158006

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

(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158006) has the molecular formula C23H18Cl2IN3O3 and a molecular weight of 582.23 g/mol. Its IUPAC name is (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19158006
• Molecular Formula: C23H18Cl2IN3O3
• Molecular Weight: 582.23 g/mol
• Exact Mass: 580.98
• IUPAC Name: (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C23H18Cl2IN3O3/c1-12-20-18(28-29-22(30)16-10-5-13(24)11-17(16)25)3-2-4-19(20)32-21(12)23(31)27-15-8-6-14(26)7-9-15/h5-11H,2-4H2,1H3,(H,27,31)(H,29,30)/b28-18+
• InChIKey: VPQMOZWISZOBMW-MTDXEUNCSA-N
• XLogP: 6.22
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.23
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158006) is (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is VPQMOZWISZOBMW-MTDXEUNCSA-N. The full InChI is InChI=1S/C23H18Cl2IN3O3/c1-12-20-18(28-29-22(30)16-10-5-13(24)11-17(16)25)3-2-4-19(20)32-21(12)23(31)27-15-8-6-14(26)7-9-15/h5-11H,2-4H2,1H3,(H,27,31)(H,29,30)/b28-18+.

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

(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 582.23 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).