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

C27H20ClF2N3O5 — CID 108700237

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700237) has the molecular formula C27H20ClF2N3O5 and a molecular weight of 539.92 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700237
• Molecular Formula: C27H20ClF2N3O5
• Molecular Weight: 539.92 g/mol
• Exact Mass: 539.11
• IUPAC Name: (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4[nH]3)C2c2cccc(OC)c2)ccc1Cl
• InChI: InChI=1S/C27H20ClF2N3O5/c1-3-38-21-10-14(7-8-16(21)28)24(34)22-23(13-5-4-6-15(9-13)37-2)33(26(36)25(22)35)27-31-19-11-17(29)18(30)12-20(19)32-27/h4-12,23,34H,3H2,1-2H3,(H,31,32)/b24-22+
• InChIKey: CTVAKSKSIMRKGZ-ZNTNEXAZSA-N
• XLogP: 5.53
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.92
LogP ≤ 5	5.53
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-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700237) is (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(F)c(F)cc4[nH]3)C2c2cccc(OC)c2)ccc1Cl.

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

The InChIKey is CTVAKSKSIMRKGZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H20ClF2N3O5/c1-3-38-21-10-14(7-8-16(21)28)24(34)22-23(13-5-4-6-15(9-13)37-2)33(26(36)25(22)35)27-31-19-11-17(29)18(30)12-20(19)32-27/h4-12,23,34H,3H2,1-2H3,(H,31,32)/b24-22+.

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

(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 539.92 g/mol, XLogP of 5.53, 6 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-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).