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

C25H21Cl2N3O6 — CID 19160289

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

(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160289) has the molecular formula C25H21Cl2N3O6 and a molecular weight of 530.36 g/mol. Its IUPAC name is (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• PubChem CID: 19160289
• Molecular Formula: C25H21Cl2N3O6
• Molecular Weight: 530.36 g/mol
• Exact Mass: 529.08
• IUPAC Name: (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C25H21Cl2N3O6/c1-13-23-17(29-30-22(31)11-33-18-7-5-14(26)9-16(18)27)3-2-4-20(23)36-24(13)25(32)28-15-6-8-19-21(10-15)35-12-34-19/h5-10H,2-4,11-12H2,1H3,(H,28,32)(H,30,31)/b29-17+
• InChIKey: KSXBCGLGWGNYHY-STBIYBPSSA-N
• XLogP: 5.11
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	5.11
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)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The IUPAC name of (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160289) is (4E)-N-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?

The canonical SMILES for (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2c1/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is KSXBCGLGWGNYHY-STBIYBPSSA-N. The full InChI is InChI=1S/C25H21Cl2N3O6/c1-13-23-17(29-30-22(31)11-33-18-7-5-14(26)9-16(18)27)3-2-4-20(23)36-24(13)25(32)28-15-6-8-19-21(10-15)35-12-34-19/h5-10H,2-4,11-12H2,1H3,(H,28,32)(H,30,31)/b29-17+.

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

(4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 530.36 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-N-(1,3-benzodioxol-5-yl)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).