(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide

C23H19FN6O7 — CID 19159362

About (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide

(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide (PubChem CID 19159362) has the molecular formula C23H19FN6O7 and a molecular weight of 510.44 g/mol. Its IUPAC name is (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
• PubChem CID: 19159362
• Molecular Formula: C23H19FN6O7
• Molecular Weight: 510.44 g/mol
• Exact Mass: 510.13
• IUPAC Name: (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2
• InChI: InChI=1S/C23H19FN6O7/c1-12-20-17(26-25-16-10-9-13(29(33)34)11-18(16)30(35)36)7-4-8-19(20)37-21(12)23(32)28-27-22(31)14-5-2-3-6-15(14)24/h2-3,5-6,9-11,25H,4,7-8H2,1H3,(H,27,31)(H,28,32)/b26-17+
• InChIKey: ZWLCTEQFNFXTSL-YZSQISJMSA-N
• XLogP: 3.77
• TPSA: 182.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide?

The IUPAC name of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide (CID 19159362) is (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide.

What is the SMILES notation for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide?

The canonical SMILES for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide is Cc1c(C(=O)NNC(=O)c2ccccc2F)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2.

What is the InChIKey of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide?

The InChIKey is ZWLCTEQFNFXTSL-YZSQISJMSA-N. The full InChI is InChI=1S/C23H19FN6O7/c1-12-20-17(26-25-16-10-9-13(29(33)34)11-18(16)30(35)36)7-4-8-19(20)37-21(12)23(32)28-27-22(31)14-5-2-3-6-15(14)24/h2-3,5-6,9-11,25H,4,7-8H2,1H3,(H,27,31)(H,28,32)/b26-17+.

What are the key properties of (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide?

(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide has a molecular weight of 510.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N'-(2-fluorobenzoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 19159362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).