(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C33H37NO6 — CID 108704535

About (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704535) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704535
• Molecular Formula: C33H37NO6
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.26
• IUPAC Name: (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC
• InChI: InChI=1S/C33H37NO6/c1-9-40-27-17-21(11-14-26(27)39-8)29-28(30(35)23-18-22(33(4,5)6)12-15-25(23)38-7)31(36)32(37)34(29)24-13-10-19(2)16-20(24)3/h10-18,29,35H,9H2,1-8H3/b30-28+
• InChIKey: AFXPAMJALVIYHM-SJCQXOIGSA-N
• XLogP: 6.64
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704535) is (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(C(C)(C)C)ccc3OC)C(=O)C(=O)N2c2ccc(C)cc2C)ccc1OC.

What is the InChIKey of (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is AFXPAMJALVIYHM-SJCQXOIGSA-N. The full InChI is InChI=1S/C33H37NO6/c1-9-40-27-17-21(11-14-26(27)39-8)29-28(30(35)23-18-22(33(4,5)6)12-15-25(23)38-7)31(36)32(37)34(29)24-13-10-19(2)16-20(24)3/h10-18,29,35H,9H2,1-8H3/b30-28+.

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

(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 543.66 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).