(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C28H29NO3S — CID 108622781

About (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622781) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622781
• Molecular Formula: C28H29NO3S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.19
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccs2)c1
• InChI: InChI=1S/C28H29NO3S/c1-16-9-10-18(3)21(14-16)29-24(22-8-7-13-33-22)23(26(31)27(29)32)25(30)20-15-19(28(4,5)6)12-11-17(20)2/h7-15,24,30H,1-6H3/b25-23+
• InChIKey: FZBOTENXZTYQEJ-WJTDDFOZSA-N
• XLogP: 6.60
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	6.60
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-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622781) is (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(/O)c3cc(C(C)(C)C)ccc3C)C2c2cccs2)c1.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is FZBOTENXZTYQEJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-16-9-10-18(3)21(14-16)29-24(22-8-7-13-33-22)23(26(31)27(29)32)25(30)20-15-19(28(4,5)6)12-11-17(20)2/h7-15,24,30H,1-6H3/b25-23+.

What are the key properties of (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 459.61 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).