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

C25H18BrClFNO5 — CID 108665549

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108665549) has the molecular formula C25H18BrClFNO5 and a molecular weight of 546.78 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108665549
• Molecular Formula: C25H18BrClFNO5
• Molecular Weight: 546.78 g/mol
• Exact Mass: 545.00
• IUPAC Name: (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C25H18BrClFNO5/c1-33-16-7-3-13(4-8-16)22-21(23(30)14-5-10-20(34-2)17(26)11-14)24(31)25(32)29(22)15-6-9-19(28)18(27)12-15/h3-12,22,30H,1-2H3/b23-21+
• InChIKey: BZKZCPANLXUKSJ-XTQSDGFTSA-N
• XLogP: 5.89
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108665549) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

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

The InChIKey is BZKZCPANLXUKSJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18BrClFNO5/c1-33-16-7-3-13(4-8-16)22-21(23(30)14-5-10-20(34-2)17(26)11-14)24(31)25(32)29(22)15-6-9-19(28)18(27)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-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 546.78 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).