2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

C27H21N3O8 — CID 108709749

About 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108709749) has the molecular formula C27H21N3O8 and a molecular weight of 515.48 g/mol. Its IUPAC name is 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108709749
• Molecular Formula: C27H21N3O8
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(=O)O)cc3[nH]2)C1c1ccc(O)cc1
• InChI: InChI=1S/C27H21N3O8/c1-37-18-4-3-5-19(38-2)20(18)23(32)21-22(13-6-9-15(31)10-7-13)30(25(34)24(21)33)27-28-16-11-8-14(26(35)36)12-17(16)29-27/h3-12,22,31-32H,1-2H3,(H,28,29)(H,35,36)/b23-21+
• InChIKey: HQCDFUIZBPEWRJ-XTQSDGFTSA-N
• XLogP: 3.61
• TPSA: 162.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108709749) is 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1cccc(OC)c1/C(O)=C1\C(=O)C(=O)N(c2nc3ccc(C(=O)O)cc3[nH]2)C1c1ccc(O)cc1.

What is the InChIKey of 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is HQCDFUIZBPEWRJ-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21N3O8/c1-37-18-4-3-5-19(38-2)20(18)23(32)21-22(13-6-9-15(31)10-7-13)30(25(34)24(21)33)27-28-16-11-8-14(26(35)36)12-17(16)29-27/h3-12,22,31-32H,1-2H3,(H,28,29)(H,35,36)/b23-21+.

What are the key properties of 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 515.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108709749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).