5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C27H24BrNO4 — CID 3385239

About 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3385239) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 3385239
• Molecular Formula: C27H24BrNO4
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.09
• IUPAC Name: 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)c1
• InChI: InChI=1S/C27H24BrNO4/c1-2-33-22-10-6-9-20(17-22)25(30)23-24(19-11-13-21(28)14-12-19)29(27(32)26(23)31)16-15-18-7-4-3-5-8-18/h3-14,17,24,30H,2,15-16H2,1H3
• InChIKey: UGPANKZDBGUCGY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	5.51
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 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3385239) is 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(Br)cc2)c1.

What is the InChIKey of 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The InChIKey is UGPANKZDBGUCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-2-33-22-10-6-9-20(17-22)25(30)23-24(19-11-13-21(28)14-12-19)29(27(32)26(23)31)16-15-18-7-4-3-5-8-18/h3-14,17,24,30H,2,15-16H2,1H3.

What are the key properties of 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 506.40 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3385239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).