(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

C32H33N3O6 — CID 108715203

About (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108715203) has the molecular formula C32H33N3O6 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715203
• Molecular Formula: C32H33N3O6
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.24
• IUPAC Name: (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(OC)c(OC)cc4[nH]3)C2c2cccc(C)c2)cc1C(C)C
• InChI: InChI=1S/C32H33N3O6/c1-7-41-24-12-11-20(14-21(24)17(2)3)29(36)27-28(19-10-8-9-18(4)13-19)35(31(38)30(27)37)32-33-22-15-25(39-5)26(40-6)16-23(22)34-32/h8-17,28,36H,7H2,1-6H3,(H,33,34)/b29-27+
• InChIKey: NHMJMRYJPWMKLR-ORIPQNMZSA-N
• XLogP: 6.04
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.04
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-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108715203) is (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(OC)c(OC)cc4[nH]3)C2c2cccc(C)c2)cc1C(C)C.

What is the InChIKey of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is NHMJMRYJPWMKLR-ORIPQNMZSA-N. The full InChI is InChI=1S/C32H33N3O6/c1-7-41-24-12-11-20(14-21(24)17(2)3)29(36)27-28(19-10-8-9-18(4)13-19)35(31(38)30(27)37)32-33-22-15-25(39-5)26(40-6)16-23(22)34-32/h8-17,28,36H,7H2,1-6H3,(H,33,34)/b29-27+.

What are the key properties of (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione?

(4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 555.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).