5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C24H24BrClN2O5 — CID 73263834

About 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 73263834) has the molecular formula C24H24BrClN2O5 and a molecular weight of 535.82 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 73263834
• Molecular Formula: C24H24BrClN2O5
• Molecular Weight: 535.82 g/mol
• Exact Mass: 534.06
• IUPAC Name: 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(Br)c2)C1=C(O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C24H24BrClN2O5/c25-16-4-1-3-15(13-16)21-20(22(30)18-14-17(26)5-6-19(18)29)23(31)24(32)28(21)8-2-7-27-9-11-33-12-10-27/h1,3-6,13-14,21,29-30H,2,7-12H2
• InChIKey: JDBYOMJJNPWAPA-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
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 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 73263834) is 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2cccc(Br)c2)C1=C(O)c1cc(Cl)ccc1O.

What is the InChIKey of 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is JDBYOMJJNPWAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN2O5/c25-16-4-1-3-15(13-16)21-20(22(30)18-14-17(26)5-6-19(18)29)23(31)24(32)28(21)8-2-7-27-9-11-33-12-10-27/h1,3-6,13-14,21,29-30H,2,7-12H2.

What are the key properties of 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 535.82 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73263834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).