(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C26H22ClN3O5 — CID 108609912

About (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609912) has the molecular formula C26H22ClN3O5 and a molecular weight of 491.93 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609912
• Molecular Formula: C26H22ClN3O5
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.12
• IUPAC Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(C)o2)ccc1Cl
• InChI: InChI=1S/C26H22ClN3O5/c1-4-34-20-12-15(7-8-16(20)27)23(31)21-22(19-10-6-14(3)35-19)30(25(33)24(21)32)26-28-17-9-5-13(2)11-18(17)29-26/h5-12,22,31H,4H2,1-3H3,(H,28,29)/b23-21+
• InChIKey: NKCJKQAWEBDLJX-XTQSDGFTSA-N
• XLogP: 5.45
• TPSA: 108.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.45
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609912) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4[nH]3)C2c2ccc(C)o2)ccc1Cl.

What is the InChIKey of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is NKCJKQAWEBDLJX-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H22ClN3O5/c1-4-34-20-12-15(7-8-16(20)27)23(31)21-22(19-10-6-14(3)35-19)30(25(33)24(21)32)26-28-17-9-5-13(2)11-18(17)29-26/h5-12,22,31H,4H2,1-3H3,(H,28,29)/b23-21+.

What are the key properties of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 491.93 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).