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

C25H16Cl2FN3O4 — CID 108601867

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108601867) has the molecular formula C25H16Cl2FN3O4 and a molecular weight of 512.32 g/mol. Its IUPAC name is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108601867
• Molecular Formula: C25H16Cl2FN3O4
• Molecular Weight: 512.32 g/mol
• Exact Mass: 511.05
• IUPAC Name: (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C25H16Cl2FN3O4/c1-35-23-15(26)10-13(11-16(23)27)21(32)19-20(12-6-8-14(28)9-7-12)31(24(34)22(19)33)25-29-17-4-2-3-5-18(17)30-25/h2-11,20,32H,1H3,(H,29,30)/b21-19+
• InChIKey: JNLLMFVHGZITJY-XUTLUUPISA-N
• XLogP: 5.64
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.32
LogP ≤ 5	5.64
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)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108601867) is (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4[nH]3)C2c2ccc(F)cc2)cc1Cl.

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

The InChIKey is JNLLMFVHGZITJY-XUTLUUPISA-N. The full InChI is InChI=1S/C25H16Cl2FN3O4/c1-35-23-15(26)10-13(11-16(23)27)21(32)19-20(12-6-8-14(28)9-7-12)31(24(34)22(19)33)25-29-17-4-2-3-5-18(17)30-25/h2-11,20,32H,1H3,(H,29,30)/b21-19+.

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

(4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 512.32 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1H-benzimidazol-2-yl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108601867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).