(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

C23H19BrClN3O3 — CID 98165611

About (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 98165611) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 98165611
• Molecular Formula: C23H19BrClN3O3
• Molecular Weight: 500.78 g/mol
• Exact Mass: 499.03
• IUPAC Name: (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1
• InChI: InChI=1S/C23H19BrClN3O3/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)25)28(23(31)22(19)30)12-3-11-27-13-10-26-14-27/h1-2,4-10,13-14,20,29H,3,11-12H2/b21-19+/t20-/m1/s1
• InChIKey: APAPPBFGILMTFK-YDJIHCHBSA-N
• XLogP: 4.81
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.78
LogP ≤ 5	4.81
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,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione (CID 98165611) is (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1.

What is the InChIKey of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is APAPPBFGILMTFK-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c24-16-8-6-15(7-9-16)21(29)19-20(17-4-1-2-5-18(17)25)28(23(31)22(19)30)12-3-11-27-13-10-26-14-27/h1-2,4-10,13-14,20,29H,3,11-12H2/b21-19+/t20-/m1/s1.

What are the key properties of (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 500.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-chlorophenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).