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

C32H33N3O6 — CID 108701524

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701524) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701524
• Molecular Formula: C32H33N3O6
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.24
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(OC)c(OC)c2)cc1C(C)(C)C
• InChI: InChI=1S/C32H33N3O6/c1-7-41-23-14-13-19(16-20(23)32(2,3)4)28(36)26-27(18-12-15-24(39-5)25(17-18)40-6)35(30(38)29(26)37)31-33-21-10-8-9-11-22(21)34-31/h8-17,27,36H,7H2,1-6H3,(H,33,34)/b28-26+
• InChIKey: NMPQIIZDPMXYHO-BYCLXTJYSA-N
• XLogP: 5.90
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.90
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)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701524) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(OC)c(OC)c2)cc1C(C)(C)C.

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

The InChIKey is NMPQIIZDPMXYHO-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-7-41-23-14-13-19(16-20(23)32(2,3)4)28(36)26-27(18-12-15-24(39-5)25(17-18)40-6)35(30(38)29(26)37)31-33-21-10-8-9-11-22(21)34-31/h8-17,27,36H,7H2,1-6H3,(H,33,34)/b28-26+.

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).