(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C20H15Cl4NO4 — CID 108602501

About (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108602501) has the molecular formula C20H15Cl4NO4 and a molecular weight of 475.16 g/mol. Its IUPAC name is (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108602501
• Molecular Formula: C20H15Cl4NO4
• Molecular Weight: 475.16 g/mol
• Exact Mass: 472.98
• IUPAC Name: (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H15Cl4NO4/c1-29-7-6-25-17(10-2-4-12(21)14(23)8-10)16(19(27)20(25)28)18(26)11-3-5-13(22)15(24)9-11/h2-5,8-9,17,26H,6-7H2,1H3/b18-16-
• InChIKey: VRBYAEDJPFXYGX-VLGSPTGOSA-N
• XLogP: 5.37
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.16
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108602501) is (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)c(Cl)c2)C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is VRBYAEDJPFXYGX-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H15Cl4NO4/c1-29-7-6-25-17(10-2-4-12(21)14(23)8-10)16(19(27)20(25)28)18(26)11-3-5-13(22)15(24)9-11/h2-5,8-9,17,26H,6-7H2,1H3/b18-16-.

What are the key properties of (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

(4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 475.16 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3,4-dichlorophenyl)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).