(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

C24H20BrClN2O4 — CID 6148647

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (PubChem CID 6148647) has the molecular formula C24H20BrClN2O4 and a molecular weight of 515.79 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 6148647
• Molecular Formula: C24H20BrClN2O4
• Molecular Weight: 515.79 g/mol
• Exact Mass: 514.03
• IUPAC Name: (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccc(Cl)cc2)no1
• InChI: InChI=1S/C24H20BrClN2O4/c1-24(2,3)17-12-18(27-32-17)28-20(13-6-10-16(26)11-7-13)19(22(30)23(28)31)21(29)14-4-8-15(25)9-5-14/h4-12,20,29H,1-3H3/b21-19+
• InChIKey: UHKBEPRQMGRAAM-XUTLUUPISA-N
• XLogP: 6.01
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.79
LogP ≤ 5	6.01
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-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (CID 6148647) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)C2c2ccc(Cl)cc2)no1.

What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?

The InChIKey is UHKBEPRQMGRAAM-XUTLUUPISA-N. The full InChI is InChI=1S/C24H20BrClN2O4/c1-24(2,3)17-12-18(27-32-17)28-20(13-6-10-16(26)11-7-13)19(22(30)23(28)31)21(29)14-4-8-15(25)9-5-14/h4-12,20,29H,1-3H3/b21-19+.

What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione has a molecular weight of 515.79 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6148647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).