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

C28H24ClN3O5 — CID 108720942

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108720942) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108720942
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(OC(C)C)cc2)ccc1Cl
• InChI: InChI=1S/C28H24ClN3O5/c1-15(2)37-18-11-8-16(9-12-18)24-23(25(33)17-10-13-19(29)22(14-17)36-3)26(34)27(35)32(24)28-30-20-6-4-5-7-21(20)31-28/h4-15,24,33H,1-3H3,(H,30,31)/b25-23+
• InChIKey: ABWLEXZHEMUVHK-WJTDDFOZSA-N
• XLogP: 5.64
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.64
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)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108720942) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(OC(C)C)cc2)ccc1Cl.

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

The InChIKey is ABWLEXZHEMUVHK-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-15(2)37-18-11-8-16(9-12-18)24-23(25(33)17-10-13-19(29)22(14-17)36-3)26(34)27(35)32(24)28-30-20-6-4-5-7-21(20)31-28/h4-15,24,33H,1-3H3,(H,30,31)/b25-23+.

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.97 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108720942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).