methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C26H19Cl2NO6 — CID 108665689

About methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108665689) has the molecular formula C26H19Cl2NO6 and a molecular weight of 512.35 g/mol. Its IUPAC name is methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108665689
• Molecular Formula: C26H19Cl2NO6
• Molecular Weight: 512.35 g/mol
• Exact Mass: 511.06
• IUPAC Name: methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(Cl)c3)C2c2ccc(OC)cc2)c1
• InChI: InChI=1S/C26H19Cl2NO6/c1-34-18-9-6-14(7-10-18)22-21(23(30)15-8-11-19(27)20(28)13-15)24(31)25(32)29(22)17-5-3-4-16(12-17)26(33)35-2/h3-13,22,30H,1-2H3/b23-21+
• InChIKey: ZVFYJDBXJXVDJP-XTQSDGFTSA-N
• XLogP: 5.41
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.35
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108665689) is methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)c(Cl)c3)C2c2ccc(OC)cc2)c1.

What is the InChIKey of methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is ZVFYJDBXJXVDJP-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19Cl2NO6/c1-34-18-9-6-14(7-10-18)22-21(23(30)15-8-11-19(27)20(28)13-15)24(31)25(32)29(22)17-5-3-4-16(12-17)26(33)35-2/h3-13,22,30H,1-2H3/b23-21+.

What are the key properties of methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 512.35 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108665689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).