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

C23H20IN3O4 — CID 19156326

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

(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156326) has the molecular formula C23H20IN3O4 and a molecular weight of 529.33 g/mol. Its IUPAC name is (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19156326
• Molecular Formula: C23H20IN3O4
• Molecular Weight: 529.33 g/mol
• Exact Mass: 529.05
• IUPAC Name: (4E)-4-[(4-hydroxybenzoyl)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(O)cc1)CCC2
• InChI: InChI=1S/C23H20IN3O4/c1-13-20-18(26-27-22(29)14-5-11-17(28)12-6-14)3-2-4-19(20)31-21(13)23(30)25-16-9-7-15(24)8-10-16/h5-12,28H,2-4H2,1H3,(H,25,30)(H,27,29)/b26-18+
• InChIKey: NQVSYKRFDDKRPO-NLRVBDNBSA-N
• XLogP: 4.62
• TPSA: 103.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156326) is (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(4-hydroxybenzoyl)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(O)cc1)CCC2.

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

The InChIKey is NQVSYKRFDDKRPO-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H20IN3O4/c1-13-20-18(26-27-22(29)14-5-11-17(28)12-6-14)3-2-4-19(20)31-21(13)23(30)25-16-9-7-15(24)8-10-16/h5-12,28H,2-4H2,1H3,(H,25,30)(H,27,29)/b26-18+.

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

(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 529.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).