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

C29H25N3O7 — CID 108709756

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

2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108709756) has the molecular formula C29H25N3O7 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108709756
• Molecular Formula: C29H25N3O7
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4[nH]3)C2c2ccc(O)cc2)cc1C
• InChI: InChI=1S/C29H25N3O7/c1-3-12-39-22-11-7-17(13-15(22)2)25(34)23-24(16-4-8-19(33)9-5-16)32(27(36)26(23)35)29-30-20-10-6-18(28(37)38)14-21(20)31-29/h4-11,13-14,24,33-34H,3,12H2,1-2H3,(H,30,31)(H,37,38)/b25-23+
• InChIKey: JZACQMUYMSSTGN-WJTDDFOZSA-N
• XLogP: 4.69
• TPSA: 153.05 Ų
• H-Bond Donors: 4
• 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	4.69
H-Bond Donors ≤ 5	4
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-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108709756) is 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(=O)O)cc4[nH]3)C2c2ccc(O)cc2)cc1C.

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

The InChIKey is JZACQMUYMSSTGN-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H25N3O7/c1-3-12-39-22-11-7-17(13-15(22)2)25(34)23-24(16-4-8-19(33)9-5-16)32(27(36)26(23)35)29-30-20-10-6-18(28(37)38)14-21(20)31-29/h4-11,13-14,24,33-34H,3,12H2,1-2H3,(H,30,31)(H,37,38)/b25-23+.

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

2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 527.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108709756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).