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

C23H19BrClN3O3 — CID 19155980

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

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155980) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19155980
• Molecular Formula: C23H19BrClN3O3
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.03
• IUPAC Name: (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
• InChI: InChI=1S/C23H19BrClN3O3/c1-13-20-18(27-28-22(29)14-9-11-15(24)12-10-14)7-4-8-19(20)31-21(13)23(30)26-17-6-3-2-5-16(17)25/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,26,30)(H,28,29)/b27-18+
• InChIKey: LDAWZJUFNVSKPQ-OVVQPSECSA-N
• XLogP: 5.73
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	5.73
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)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155980) is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2Cl)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2.

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

The InChIKey is LDAWZJUFNVSKPQ-OVVQPSECSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-13-20-18(27-28-22(29)14-9-11-15(24)12-10-14)7-4-8-19(20)31-21(13)23(30)26-17-6-3-2-5-16(17)25/h2-3,5-6,9-12H,4,7-8H2,1H3,(H,26,30)(H,28,29)/b27-18+.

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

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 500.78 g/mol, XLogP of 5.73, 4 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)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).