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

C30H25ClN4O6 — CID 19159047

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159047) has the molecular formula C30H25ClN4O6 and a molecular weight of 573.01 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19159047
• Molecular Formula: C30H25ClN4O6
• Molecular Weight: 573.01 g/mol
• Exact Mass: 572.15
• IUPAC Name: (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2
• InChI: InChI=1S/C30H25ClN4O6/c1-18-28-23(33-34-27(36)16-19-10-13-21(14-11-19)35(38)39)8-5-9-26(28)41-29(18)30(37)32-24-17-20(31)12-15-25(24)40-22-6-3-2-4-7-22/h2-4,6-7,10-15,17H,5,8-9,16H2,1H3,(H,32,37)(H,34,36)/b33-23+
• InChIKey: LCNCZRVAXISQAZ-GZZLJNBRSA-N
• XLogP: 6.59
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.01
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159047) is (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2.

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

The InChIKey is LCNCZRVAXISQAZ-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H25ClN4O6/c1-18-28-23(33-34-27(36)16-19-10-13-21(14-11-19)35(38)39)8-5-9-26(28)41-29(18)30(37)32-24-17-20(31)12-15-25(24)40-22-6-3-2-4-7-22/h2-4,6-7,10-15,17H,5,8-9,16H2,1H3,(H,32,37)(H,34,36)/b33-23+.

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

(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 573.01 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).