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

C30H21N3O6 — CID 108700433

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

2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 108700433) has the molecular formula C30H21N3O6 and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 108700433
• Molecular Formula: C30H21N3O6
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.14
• IUPAC Name: 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: COc1cccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1
• InChI: InChI=1S/C30H21N3O6/c1-39-19-9-4-8-17(14-19)25-24(26(34)21-11-5-7-16-6-2-3-10-20(16)21)27(35)28(36)33(25)30-31-22-13-12-18(29(37)38)15-23(22)32-30/h2-15,25,34H,1H3,(H,31,32)(H,37,38)/b26-24+
• InChIKey: ZSBXVVQBVPXCJR-SHHOIMCASA-N
• XLogP: 5.05
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	5.05
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(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid (CID 108700433) is 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is COc1cccc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2nc3ccc(C(=O)O)cc3[nH]2)c1.

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

The InChIKey is ZSBXVVQBVPXCJR-SHHOIMCASA-N. The full InChI is InChI=1S/C30H21N3O6/c1-39-19-9-4-8-17(14-19)25-24(26(34)21-11-5-7-16-6-2-3-10-20(16)21)27(35)28(36)33(25)30-31-22-13-12-18(29(37)38)15-23(22)32-30/h2-15,25,34H,1H3,(H,31,32)(H,37,38)/b26-24+.

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

2-[(3E)-3-[hydroxy(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 519.51 g/mol, XLogP of 5.05, 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(naphthalen-1-yl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 108700433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).