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

C24H20BrFN2O4 — CID 98165645

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

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 98165645) has the molecular formula C24H20BrFN2O4 and a molecular weight of 499.34 g/mol. Its IUPAC name is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 98165645
• Molecular Formula: C24H20BrFN2O4
• Molecular Weight: 499.34 g/mol
• Exact Mass: 498.06
• IUPAC Name: (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1
• InChI: InChI=1S/C24H20BrFN2O4/c1-24(2,3)17-12-18(27-32-17)28-20(15-6-4-5-7-16(15)26)19(22(30)23(28)31)21(29)13-8-10-14(25)11-9-13/h4-12,20,29H,1-3H3/b21-19+/t20-/m0/s1
• InChIKey: QDKFIOPYQBVLMN-NHFXJNLRSA-N
• XLogP: 5.50
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.34
LogP ≤ 5	5.50
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,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 98165645) is (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CC(C)(C)c1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)no1.

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

The InChIKey is QDKFIOPYQBVLMN-NHFXJNLRSA-N. The full InChI is InChI=1S/C24H20BrFN2O4/c1-24(2,3)17-12-18(27-32-17)28-20(15-6-4-5-7-16(15)26)19(22(30)23(28)31)21(29)13-8-10-14(25)11-9-13/h4-12,20,29H,1-3H3/b21-19+/t20-/m0/s1.

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

(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 499.34 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(5-tert-butyl-1,2-oxazol-3-yl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98165645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).