(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C33H35N3O5 — CID 108698341

About (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698341) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698341
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccc(OC)cc2)cc1C(C)(C)C
• InChI: InChI=1S/C33H35N3O5/c1-8-41-26-14-11-21(17-23(26)33(4,5)6)29(37)27-28(20-9-12-22(40-7)13-10-20)36(31(39)30(27)38)32-34-24-15-18(2)19(3)16-25(24)35-32/h9-17,28,37H,8H2,1-7H3,(H,34,35)/b29-27+
• InChIKey: UHYNQJGXXAYIKL-ORIPQNMZSA-N
• XLogP: 6.51
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
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-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698341) is (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(C)c(C)cc4[nH]3)C2c2ccc(OC)cc2)cc1C(C)(C)C.

What is the InChIKey of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is UHYNQJGXXAYIKL-ORIPQNMZSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-8-41-26-14-11-21(17-23(26)33(4,5)6)29(37)27-28(20-9-12-22(40-7)13-10-20)36(31(39)30(27)38)32-34-24-15-18(2)19(3)16-25(24)35-32/h9-17,28,37H,8H2,1-7H3,(H,34,35)/b29-27+.

What are the key properties of (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 553.66 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-dimethyl-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).