(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C26H18Cl2F3NO4 — CID 108670350

About (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108670350) has the molecular formula C26H18Cl2F3NO4 and a molecular weight of 536.33 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108670350
• Molecular Formula: C26H18Cl2F3NO4
• Molecular Weight: 536.33 g/mol
• Exact Mass: 535.06
• IUPAC Name: (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(C)c2)cc1Cl
• InChI: InChI=1S/C26H18Cl2F3NO4/c1-13-5-3-6-14(9-13)21-20(22(33)15-10-18(27)24(36-2)19(28)11-15)23(34)25(35)32(21)17-8-4-7-16(12-17)26(29,30)31/h3-12,21,33H,1-2H3/b22-20+
• InChIKey: ZZCYLBALZOOZBK-LSDHQDQOSA-N
• XLogP: 6.96
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.33
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108670350) is (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2cccc(C)c2)cc1Cl.

What is the InChIKey of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is ZZCYLBALZOOZBK-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H18Cl2F3NO4/c1-13-5-3-6-14(9-13)21-20(22(33)15-10-18(27)24(36-2)19(28)11-15)23(34)25(35)32(21)17-8-4-7-16(12-17)26(29,30)31/h3-12,21,33H,1-2H3/b22-20+.

What are the key properties of (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 536.33 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108670350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).