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

C24H21BrClN3O3 — CID 19156950

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

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156950) has the molecular formula C24H21BrClN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19156950
• Molecular Formula: C24H21BrClN3O3
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.05
• IUPAC Name: (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1Br)CCC2
• InChI: InChI=1S/C24H21BrClN3O3/c1-13-10-11-15(26)12-19(13)27-24(31)22-14(2)21-18(8-5-9-20(21)32-22)28-29-23(30)16-6-3-4-7-17(16)25/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,27,31)(H,29,30)/b28-18+
• InChIKey: JTCAYDKESUCALQ-MTDXEUNCSA-N
• XLogP: 6.04
• 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	514.81
LogP ≤ 5	6.04
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-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156950) is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccc1Br)CCC2.

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

The InChIKey is JTCAYDKESUCALQ-MTDXEUNCSA-N. The full InChI is InChI=1S/C24H21BrClN3O3/c1-13-10-11-15(26)12-19(13)27-24(31)22-14(2)21-18(8-5-9-20(21)32-22)28-29-23(30)16-6-3-4-7-17(16)25/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,27,31)(H,29,30)/b28-18+.

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

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).