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

C35H29N5O3 — CID 19160672

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

(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160672) has the molecular formula C35H29N5O3 and a molecular weight of 567.65 g/mol. Its IUPAC name is (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160672
• Molecular Formula: C35H29N5O3
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.23
• IUPAC Name: (4E)-3-methyl-4-[(4-phenylbenzoyl)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)c1ccc(-c3ccccc3)cc1)CCC2
• InChI: InChI=1S/C35H29N5O3/c1-23-32-30(39-40-34(41)26-17-15-25(16-18-26)24-9-4-2-5-10-24)13-8-14-31(32)43-33(23)35(42)36-27-19-21-29(22-20-27)38-37-28-11-6-3-7-12-28/h2-7,9-12,15-22H,8,13-14H2,1H3,(H,36,42)(H,40,41)/b38-37+,39-30+
• InChIKey: ADLMEIJZMLAAPY-KEVGJOBDSA-N
• XLogP: 8.39
• TPSA: 108.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160672) is (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-3-methyl-4-[(4-phenylbenzoyl)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)c1ccc(-c3ccccc3)cc1)CCC2.

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

The InChIKey is ADLMEIJZMLAAPY-KEVGJOBDSA-N. The full InChI is InChI=1S/C35H29N5O3/c1-23-32-30(39-40-34(41)26-17-15-25(16-18-26)24-9-4-2-5-10-24)13-8-14-31(32)43-33(23)35(42)36-27-19-21-29(22-20-27)38-37-28-11-6-3-7-12-28/h2-7,9-12,15-22H,8,13-14H2,1H3,(H,36,42)(H,40,41)/b38-37+,39-30+.

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

(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).