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

C24H21BrClN3O3 — CID 19155899

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

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155899) has the molecular formula C24H21BrClN3O3 and a molecular weight of 514.81 g/mol. Its IUPAC name is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19155899
• Molecular Formula: C24H21BrClN3O3
• Molecular Weight: 514.81 g/mol
• Exact Mass: 513.05
• IUPAC Name: (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
• InChI: InChI=1S/C24H21BrClN3O3/c1-14-21-19(28-29-23(30)15-9-11-17(25)12-10-15)7-4-8-20(21)32-22(14)24(31)27-13-16-5-2-3-6-18(16)26/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,27,31)(H,29,30)/b28-19+
• InChIKey: MTAQNPNJQWZPDY-TURZUDJPSA-N
• XLogP: 5.40
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.81
LogP ≤ 5	5.40
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-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155899) is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2.

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

The InChIKey is MTAQNPNJQWZPDY-TURZUDJPSA-N. The full InChI is InChI=1S/C24H21BrClN3O3/c1-14-21-19(28-29-23(30)15-9-11-17(25)12-10-15)7-4-8-20(21)32-22(14)24(31)27-13-16-5-2-3-6-18(16)26/h2-3,5-6,9-12H,4,7-8,13H2,1H3,(H,27,31)(H,29,30)/b28-19+.

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

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 514.81 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).