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

C28H23N3O7 — CID 108698567

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

2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108698567) has the molecular formula C28H23N3O7 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108698567
• Molecular Formula: C28H23N3O7
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.15
• IUPAC Name: 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)cc1
• InChI: InChI=1S/C28H23N3O7/c1-14-4-11-21(38-3)18(12-14)24(32)22-23(15-5-8-17(37-2)9-6-15)31(26(34)25(22)33)28-29-19-10-7-16(27(35)36)13-20(19)30-28/h4-13,23,32H,1-3H3,(H,29,30)(H,35,36)/b24-22+
• InChIKey: OPTZRYJXTJLQDF-ZNTNEXAZSA-N
• XLogP: 4.21
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
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 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108698567) is 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1ccc(C2/C(=C(\O)c3cc(C)ccc3OC)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)cc1.

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

The InChIKey is OPTZRYJXTJLQDF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C28H23N3O7/c1-14-4-11-21(38-3)18(12-14)24(32)22-23(15-5-8-17(37-2)9-6-15)31(26(34)25(22)33)28-29-19-10-7-16(27(35)36)13-20(19)30-28/h4-13,23,32H,1-3H3,(H,29,30)(H,35,36)/b24-22+.

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

2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108698567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).