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

C29H25N3O7 — CID 108698566

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

2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108698566) has the molecular formula C29H25N3O7 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108698566
• Molecular Formula: C29H25N3O7
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)cc1
• InChI: InChI=1S/C29H25N3O7/c1-15(2)39-20-11-6-17(7-12-20)25(33)23-24(16-4-9-19(38-3)10-5-16)32(27(35)26(23)34)29-30-21-13-8-18(28(36)37)14-22(21)31-29/h4-15,24,33H,1-3H3,(H,30,31)(H,36,37)/b25-23+
• InChIKey: CKIDJERIHRGUBZ-WJTDDFOZSA-N
• XLogP: 4.68
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.68
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-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108698566) is 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1ccc(C2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)cc1.

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

The InChIKey is CKIDJERIHRGUBZ-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H25N3O7/c1-15(2)39-20-11-6-17(7-12-20)25(33)23-24(16-4-9-19(38-3)10-5-16)32(27(35)26(23)34)29-30-21-13-8-18(28(36)37)14-22(21)31-29/h4-15,24,33H,1-3H3,(H,30,31)(H,36,37)/b25-23+.

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

2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 527.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108698566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).