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

C26H22Cl2N2O7 — CID 19160298

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

(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19160298) has the molecular formula C26H22Cl2N2O7 and a molecular weight of 545.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• PubChem CID: 19160298
• Molecular Formula: C26H22Cl2N2O7
• Molecular Weight: 545.38 g/mol
• Exact Mass: 544.08
• IUPAC Name: (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
• SMILES: COC(=O)c1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1
• InChI: InChI=1S/C26H22Cl2N2O7/c1-14-23-19(29-30-22(31)13-35-20-11-8-16(27)12-18(20)28)4-3-5-21(23)37-24(14)26(33)36-17-9-6-15(7-10-17)25(32)34-2/h6-12H,3-5,13H2,1-2H3,(H,30,31)/b29-19+
• InChIKey: NCACRXLOHNGEBN-VUTHCHCSSA-N
• XLogP: 5.14
• TPSA: 116.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?

The IUPAC name of (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19160298) is (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

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

The canonical SMILES for (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is COC(=O)c1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)COc2ccc(Cl)cc2Cl)CCC3)cc1.

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

The InChIKey is NCACRXLOHNGEBN-VUTHCHCSSA-N. The full InChI is InChI=1S/C26H22Cl2N2O7/c1-14-23-19(29-30-22(31)13-35-20-11-8-16(27)12-18(20)28)4-3-5-21(23)37-24(14)26(33)36-17-9-6-15(7-10-17)25(32)34-2/h6-12H,3-5,13H2,1-2H3,(H,30,31)/b29-19+.

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

(4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 545.38 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxycarbonylphenyl) (4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19160298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).