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

C25H18Cl2FNO5 — CID 108605485

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605485) has the molecular formula C25H18Cl2FNO5 and a molecular weight of 502.33 g/mol. Its IUPAC name is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605485
• Molecular Formula: C25H18Cl2FNO5
• Molecular Weight: 502.33 g/mol
• Exact Mass: 501.05
• IUPAC Name: (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1cccc(O)c1
• InChI: InChI=1S/C25H18Cl2FNO5/c1-34-24-18(10-15(26)11-19(24)27)22(31)20-21(14-3-2-4-17(30)9-14)29(25(33)23(20)32)12-13-5-7-16(28)8-6-13/h2-11,21,30-31H,12H2,1H3/b22-20+
• InChIKey: CATVZQJXKBSXKF-LSDHQDQOSA-N
• XLogP: 5.47
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.33
LogP ≤ 5	5.47
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-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605485) is (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is COc1c(Cl)cc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2ccc(F)cc2)C1c1cccc(O)c1.

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

The InChIKey is CATVZQJXKBSXKF-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18Cl2FNO5/c1-34-24-18(10-15(26)11-19(24)27)22(31)20-21(14-3-2-4-17(30)9-14)29(25(33)23(20)32)12-13-5-7-16(28)8-6-13/h2-11,21,30-31H,12H2,1H3/b22-20+.

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

(4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).