(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C23H16BrClN2O3 — CID 108590053

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590053) has the molecular formula C23H16BrClN2O3 and a molecular weight of 483.75 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590053
• Molecular Formula: C23H16BrClN2O3
• Molecular Weight: 483.75 g/mol
• Exact Mass: 482.00
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(Cl)ccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccccn1
• InChI: InChI=1S/C23H16BrClN2O3/c1-13-12-16(25)9-10-18(13)27-20(17-4-2-3-11-26-17)19(22(29)23(27)30)21(28)14-5-7-15(24)8-6-14/h2-12,20,28H,1H3/b21-19+
• InChIKey: AZOXVJHZVKDJCD-XUTLUUPISA-N
• XLogP: 5.43
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.75
LogP ≤ 5	5.43
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-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590053) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1cc(Cl)ccc1N1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)C1c1ccccn1.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is AZOXVJHZVKDJCD-XUTLUUPISA-N. The full InChI is InChI=1S/C23H16BrClN2O3/c1-13-12-16(25)9-10-18(13)27-20(17-4-2-3-11-26-17)19(22(29)23(27)30)21(28)14-5-7-15(24)8-6-14/h2-12,20,28H,1H3/b21-19+.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 483.75 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).