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

C24H22BrN3O4 — CID 19158165

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

(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158165) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19158165
• Molecular Formula: C24H22BrN3O4
• Molecular Weight: 496.36 g/mol
• Exact Mass: 495.08
• IUPAC Name: (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4ccccc4Br)c(C)c32)cc1
• InChI: InChI=1S/C24H22BrN3O4/c1-14-21-19(27-28-23(29)15-10-12-16(31-2)13-11-15)8-5-9-20(21)32-22(14)24(30)26-18-7-4-3-6-17(18)25/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,26,30)(H,28,29)/b27-19+
• InChIKey: WSMIXPKQIIKUOB-ZXVVBBHZSA-N
• XLogP: 5.08
• TPSA: 92.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158165) is (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)Nc4ccccc4Br)c(C)c32)cc1.

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

The InChIKey is WSMIXPKQIIKUOB-ZXVVBBHZSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-14-21-19(27-28-23(29)15-10-12-16(31-2)13-11-15)8-5-9-20(21)32-22(14)24(30)26-18-7-4-3-6-17(18)25/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H,26,30)(H,28,29)/b27-19+.

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

(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 496.36 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).