(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

C25H18BrCl2NO4 — CID 108684895

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108684895) has the molecular formula C25H18BrCl2NO4 and a molecular weight of 547.23 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108684895
• Molecular Formula: C25H18BrCl2NO4
• Molecular Weight: 547.23 g/mol
• Exact Mass: 544.98
• IUPAC Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccccc2C)cc1Br
• InChI: InChI=1S/C25H18BrCl2NO4/c1-13-5-3-4-6-16(13)22-21(23(30)14-7-10-20(33-2)17(26)11-14)24(31)25(32)29(22)15-8-9-18(27)19(28)12-15/h3-12,22,30H,1-2H3/b23-21+
• InChIKey: FAMIKVOLUCOYRF-XTQSDGFTSA-N
• XLogP: 6.70
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.23
LogP ≤ 5	6.70
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 (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108684895) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Cl)c(Cl)c3)C2c2ccccc2C)cc1Br.

What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is FAMIKVOLUCOYRF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18BrCl2NO4/c1-13-5-3-4-6-16(13)22-21(23(30)14-7-10-20(33-2)17(26)11-14)24(31)25(32)29(22)15-8-9-18(27)19(28)12-15/h3-12,22,30H,1-2H3/b23-21+.

What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 547.23 g/mol, XLogP of 6.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dichlorophenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108684895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).