(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C22H16BrClN2O6 — CID 98382007

About (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 98382007) has the molecular formula C22H16BrClN2O6 and a molecular weight of 519.74 g/mol. Its IUPAC name is (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 98382007
• Molecular Formula: C22H16BrClN2O6
• Molecular Weight: 519.74 g/mol
• Exact Mass: 517.99
• IUPAC Name: (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O
• InChI: InChI=1S/C22H16BrClN2O6/c1-10-7-16(25-32-10)26-18(12-8-14(23)20(28)15(9-12)31-2)17(21(29)22(26)30)19(27)11-3-5-13(24)6-4-11/h3-9,18,27-28H,1-2H3/b19-17+/t18-/m1/s1
• InChIKey: AMZJPTMGFPIANP-SELCWUDQSA-N
• XLogP: 4.74
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 98382007) is (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc(Br)c1O.

What is the InChIKey of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is AMZJPTMGFPIANP-SELCWUDQSA-N. The full InChI is InChI=1S/C22H16BrClN2O6/c1-10-7-16(25-32-10)26-18(12-8-14(23)20(28)15(9-12)31-2)17(21(29)22(26)30)19(27)11-3-5-13(24)6-4-11/h3-9,18,27-28H,1-2H3/b19-17+/t18-/m1/s1.

What are the key properties of (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 519.74 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98382007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).