(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

C26H19Cl3FNO6 — CID 108715839

About (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108715839) has the molecular formula C26H19Cl3FNO6 and a molecular weight of 566.80 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108715839
• Molecular Formula: C26H19Cl3FNO6
• Molecular Weight: 566.80 g/mol
• Exact Mass: 565.03
• IUPAC Name: (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)ccc1O
• InChI: InChI=1S/C26H19Cl3FNO6/c1-3-37-20-10-12(4-7-19(20)32)22-21(23(33)13-8-16(28)25(36-2)17(29)9-13)24(34)26(35)31(22)14-5-6-18(30)15(27)11-14/h4-11,22,32-33H,3H2,1-2H3/b23-21+
• InChIKey: RZCJGWZFAFMHLU-XTQSDGFTSA-N
• XLogP: 6.53
• TPSA: 96.30 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	566.80
LogP ≤ 5	6.53
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)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108715839) is (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(\O)c3cc(Cl)c(OC)c(Cl)c3)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)ccc1O.

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

The InChIKey is RZCJGWZFAFMHLU-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H19Cl3FNO6/c1-3-37-20-10-12(4-7-19(20)32)22-21(23(33)13-8-16(28)25(36-2)17(29)9-13)24(34)26(35)31(22)14-5-6-18(30)15(27)11-14/h4-11,22,32-33H,3H2,1-2H3/b23-21+.

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

(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 566.80 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108715839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).