(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C29H28N4O4 — CID 108590676

About (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108590676) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108590676
• Molecular Formula: C29H28N4O4
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.21
• IUPAC Name: (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccccn2)cc1
• InChI: InChI=1S/C29H28N4O4/c1-3-4-7-16-37-20-12-10-19(11-13-20)26(34)24-25(22-8-5-6-15-30-22)33(28(36)27(24)35)29-31-21-14-9-18(2)17-23(21)32-29/h5-6,8-15,17,25,34H,3-4,7,16H2,1-2H3,(H,31,32)/b26-24+
• InChIKey: KLBRLPDRSZOUJH-SHHOIMCASA-N
• XLogP: 5.46
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108590676) is (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccccn2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is KLBRLPDRSZOUJH-SHHOIMCASA-N. The full InChI is InChI=1S/C29H28N4O4/c1-3-4-7-16-37-20-12-10-19(11-13-20)26(34)24-25(22-8-5-6-15-30-22)33(28(36)27(24)35)29-31-21-14-9-18(2)17-23(21)32-29/h5-6,8-15,17,25,34H,3-4,7,16H2,1-2H3,(H,31,32)/b26-24+.

What are the key properties of (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 496.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108590676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).