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

C26H25ClN4O5 — CID 19157699

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

(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157699) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19157699
• Molecular Formula: C26H25ClN4O5
• Molecular Weight: 508.96 g/mol
• Exact Mass: 508.15
• IUPAC Name: (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2)c1cccc(C)c1
• InChI: InChI=1S/C26H25ClN4O5/c1-4-30(18-8-5-7-15(2)13-18)26(33)24-16(3)23-20(9-6-10-22(23)36-24)28-29-25(32)17-11-12-19(27)21(14-17)31(34)35/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,29,32)/b28-20+
• InChIKey: QYKSOUVLCYHGFJ-VFCFBJKWSA-N
• XLogP: 5.60
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157699) is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCN(C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2)c1cccc(C)c1.

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

The InChIKey is QYKSOUVLCYHGFJ-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-4-30(18-8-5-7-15(2)13-18)26(33)24-16(3)23-20(9-6-10-22(23)36-24)28-29-25(32)17-11-12-19(27)21(14-17)31(34)35/h5,7-8,11-14H,4,6,9-10H2,1-3H3,(H,29,32)/b28-20+.

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

(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).