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

C27H22ClN3O6 — CID 108698481

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698481) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108698481
• Molecular Formula: C27H22ClN3O6
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.12
• IUPAC Name: (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2nc3ccc(OC)cc3[nH]2)cc1
• InChI: InChI=1S/C27H22ClN3O6/c1-35-15-6-4-14(5-7-15)23-22(24(32)18-12-16(36-2)8-10-19(18)28)25(33)26(34)31(23)27-29-20-11-9-17(37-3)13-21(20)30-27/h4-13,23,32H,1-3H3,(H,29,30)/b24-22+
• InChIKey: OYXVGEBIEKBWAS-ZNTNEXAZSA-N
• XLogP: 4.87
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
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 (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698481) is (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3cc(OC)ccc3Cl)C(=O)C(=O)N2c2nc3ccc(OC)cc3[nH]2)cc1.

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

The InChIKey is OYXVGEBIEKBWAS-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-35-15-6-4-14(5-7-15)23-22(24(32)18-12-16(36-2)8-10-19(18)28)25(33)26(34)31(23)27-29-20-11-9-17(37-3)13-21(20)30-27/h4-13,23,32H,1-3H3,(H,29,30)/b24-22+.

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

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.94 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).