(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione

C28H25BrClNO4 — CID 108718945

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108718945) has the molecular formula C28H25BrClNO4 and a molecular weight of 554.87 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108718945
• Molecular Formula: C28H25BrClNO4
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.07
• IUPAC Name: (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccc(C(C)(C)C)cc2)ccc1Br
• InChI: InChI=1S/C28H25BrClNO4/c1-15-13-17(7-11-20(15)29)25(33)23-24(16-5-8-18(9-6-16)28(2,3)4)31(27(35)26(23)34)21-14-19(30)10-12-22(21)32/h5-14,24,32-33H,1-4H3/b25-23+
• InChIKey: BHFSILXCXRUEJL-WJTDDFOZSA-N
• XLogP: 7.04
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
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-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108718945) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3O)C2c2ccc(C(C)(C)C)cc2)ccc1Br.

What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is BHFSILXCXRUEJL-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H25BrClNO4/c1-15-13-17(7-11-20(15)29)25(33)23-24(16-5-8-18(9-6-16)28(2,3)4)31(27(35)26(23)34)21-14-19(30)10-12-22(21)32/h5-14,24,32-33H,1-4H3/b25-23+.

What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 554.87 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108718945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).