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

C25H15Cl2F2N3O4 — CID 108700265

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108700265) has the molecular formula C25H15Cl2F2N3O4 and a molecular weight of 530.31 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700265
• Molecular Formula: C25H15Cl2F2N3O4
• Molecular Weight: 530.31 g/mol
• Exact Mass: 529.04
• IUPAC Name: (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1
• InChI: InChI=1S/C25H15Cl2F2N3O4/c1-36-13-4-2-3-11(7-13)21-20(22(33)12-5-6-14(26)15(27)8-12)23(34)24(35)32(21)25-30-18-9-16(28)17(29)10-19(18)31-25/h2-10,21,33H,1H3,(H,30,31)/b22-20+
• InChIKey: OBJJTFGAZRKIRA-LSDHQDQOSA-N
• XLogP: 5.78
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.31
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108700265) is (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2/C(=C(\O)c3ccc(Cl)c(Cl)c3)C(=O)C(=O)N2c2nc3cc(F)c(F)cc3[nH]2)c1.

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

The InChIKey is OBJJTFGAZRKIRA-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H15Cl2F2N3O4/c1-36-13-4-2-3-11(7-13)21-20(22(33)12-5-6-14(26)15(27)8-12)23(34)24(35)32(21)25-30-18-9-16(28)17(29)10-19(18)31-25/h2-10,21,33H,1H3,(H,30,31)/b22-20+.

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

(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 530.31 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-(5,6-difluoro-1H-benzimidazol-2-yl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).