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

C28H24ClN3O6 — CID 108705051

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108705051) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108705051
• Molecular Formula: C28H24ClN3O6
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2nc3ccccc3[nH]2)ccc1OC
• InChI: InChI=1S/C28H24ClN3O6/c1-4-38-22-13-15(9-11-21(22)37-3)24-23(25(33)17-14-16(29)10-12-20(17)36-2)26(34)27(35)32(24)28-30-18-7-5-6-8-19(18)31-28/h5-14,24,33H,4H2,1-3H3,(H,30,31)/b25-23+
• InChIKey: MTYCLPTUILKGMC-WJTDDFOZSA-N
• XLogP: 5.26
• TPSA: 113.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	5.26
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)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108705051) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(Cl)ccc3OC)C(=O)C(=O)N2c2nc3ccccc3[nH]2)ccc1OC.

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

The InChIKey is MTYCLPTUILKGMC-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-4-38-22-13-15(9-11-21(22)37-3)24-23(25(33)17-14-16(29)10-12-20(17)36-2)26(34)27(35)32(24)28-30-18-7-5-6-8-19(18)31-28/h5-14,24,33H,4H2,1-3H3,(H,30,31)/b25-23+.

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 533.97 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108705051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).