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

C26H25Cl2N3O6 — CID 19160326

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160326) has the molecular formula C26H25Cl2N3O6 and a molecular weight of 546.41 g/mol. Its IUPAC name is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160326
• Molecular Formula: C26H25Cl2N3O6
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.11
• IUPAC Name: (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)c(OC)c1
• InChI: InChI=1S/C26H25Cl2N3O6/c1-14-24-19(30-31-23(32)13-36-20-10-7-15(27)11-17(20)28)5-4-6-21(24)37-25(14)26(33)29-18-9-8-16(34-2)12-22(18)35-3/h7-12H,4-6,13H2,1-3H3,(H,29,33)(H,31,32)/b30-19+
• InChIKey: PWEQYMWMOIIOFU-NDZAJKAJSA-N
• XLogP: 5.40
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160326) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)c(OC)c1.

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

The InChIKey is PWEQYMWMOIIOFU-NDZAJKAJSA-N. The full InChI is InChI=1S/C26H25Cl2N3O6/c1-14-24-19(30-31-23(32)13-36-20-10-7-15(27)11-17(20)28)5-4-6-21(24)37-25(14)26(33)29-18-9-8-16(34-2)12-22(18)35-3/h7-12H,4-6,13H2,1-3H3,(H,29,33)(H,31,32)/b30-19+.

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 546.41 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).