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

C25H23Cl2N3O5 — CID 19160358

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160358) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160358
• Molecular Formula: C25H23Cl2N3O5
• Molecular Weight: 516.38 g/mol
• Exact Mass: 515.10
• IUPAC Name: (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1
• InChI: InChI=1S/C25H23Cl2N3O5/c1-14-23-19(29-30-22(31)13-34-20-11-6-15(26)12-18(20)27)4-3-5-21(23)35-24(14)25(32)28-16-7-9-17(33-2)10-8-16/h6-12H,3-5,13H2,1-2H3,(H,28,32)(H,30,31)/b29-19+
• InChIKey: REFYRZSEBHMING-VUTHCHCSSA-N
• XLogP: 5.39
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160358) is (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1.

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

The InChIKey is REFYRZSEBHMING-VUTHCHCSSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-14-23-19(29-30-22(31)13-34-20-11-6-15(26)12-18(20)27)4-3-5-21(23)35-24(14)25(32)28-16-7-9-17(33-2)10-8-16/h6-12H,3-5,13H2,1-2H3,(H,28,32)(H,30,31)/b29-19+.

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

(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 516.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).