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

C30H26N6O5 — CID 19158994

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

(4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158994) has the molecular formula C30H26N6O5 and a molecular weight of 550.58 g/mol. Its IUPAC name is (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19158994
• Molecular Formula: C30H26N6O5
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.20
• IUPAC Name: (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
• InChI: InChI=1S/C30H26N6O5/c1-19-28-25(34-35-27(37)18-20-10-16-24(17-11-20)36(39)40)8-5-9-26(28)41-29(19)30(38)31-21-12-14-23(15-13-21)33-32-22-6-3-2-4-7-22/h2-4,6-7,10-17H,5,8-9,18H2,1H3,(H,31,38)(H,35,37)/b33-32+,34-25+
• InChIKey: FKOIOPKKGBQRLE-PARHTJLUSA-N
• XLogP: 6.56
• TPSA: 151.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158994) is (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(/N=N/c3ccccc3)cc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.

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

The InChIKey is FKOIOPKKGBQRLE-PARHTJLUSA-N. The full InChI is InChI=1S/C30H26N6O5/c1-19-28-25(34-35-27(37)18-20-10-16-24(17-11-20)36(39)40)8-5-9-26(28)41-29(19)30(38)31-21-12-14-23(15-13-21)33-32-22-6-3-2-4-7-22/h2-4,6-7,10-17H,5,8-9,18H2,1H3,(H,31,38)(H,35,37)/b33-32+,34-25+.

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

(4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).