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

C32H29Cl2N3O4 — CID 19160315

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

(4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160315) has the molecular formula C32H29Cl2N3O4 and a molecular weight of 590.51 g/mol. Its IUPAC name is (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160315
• Molecular Formula: C32H29Cl2N3O4
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.15
• IUPAC Name: (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C32H29Cl2N3O4/c1-21-30-26(35-36-29(38)20-40-27-16-15-24(33)17-25(27)34)13-8-14-28(30)41-31(21)32(39)37(18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23/h2-7,9-12,15-17H,8,13-14,18-20H2,1H3,(H,36,38)/b35-26+
• InChIKey: KRBMJDIQTVNAOG-MDAYZVFASA-N
• XLogP: 6.97
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160315) is (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

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

The canonical SMILES for (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is KRBMJDIQTVNAOG-MDAYZVFASA-N. The full InChI is InChI=1S/C32H29Cl2N3O4/c1-21-30-26(35-36-29(38)20-40-27-16-15-24(33)17-25(27)34)13-8-14-28(30)41-31(21)32(39)37(18-22-9-4-2-5-10-22)19-23-11-6-3-7-12-23/h2-7,9-12,15-17H,8,13-14,18-20H2,1H3,(H,36,38)/b35-26+.

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

(4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 590.51 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N,N-dibenzyl-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).