2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

C27H21N3O6 — CID 108700435

About 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid

2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108700435) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108700435
• Molecular Formula: C27H21N3O6
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.14
• IUPAC Name: 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1
• InChI: InChI=1S/C27H21N3O6/c1-14-6-8-15(9-7-14)23(31)21-22(16-4-3-5-18(12-16)36-2)30(25(33)24(21)32)27-28-19-11-10-17(26(34)35)13-20(19)29-27/h3-13,22,31H,1-2H3,(H,28,29)(H,34,35)/b23-21+
• InChIKey: AYBUXVYQKSTLID-XTQSDGFTSA-N
• XLogP: 4.20
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108700435) is 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1cccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1.

What is the InChIKey of 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is AYBUXVYQKSTLID-XTQSDGFTSA-N. The full InChI is InChI=1S/C27H21N3O6/c1-14-6-8-15(9-7-14)23(31)21-22(16-4-3-5-18(12-16)36-2)30(25(33)24(21)32)27-28-19-11-10-17(26(34)35)13-20(19)29-27/h3-13,22,31H,1-2H3,(H,28,29)(H,34,35)/b23-21+.

What are the key properties of 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 483.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108700435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).