(4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C23H16Cl2N2O3 — CID 5345608

About (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 5345608) has the molecular formula C23H16Cl2N2O3 and a molecular weight of 439.30 g/mol. Its IUPAC name is (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 5345608
• Molecular Formula: C23H16Cl2N2O3
• Molecular Weight: 439.30 g/mol
• Exact Mass: 438.05
• IUPAC Name: (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1
• InChI: InChI=1S/C23H16Cl2N2O3/c24-16-8-9-17(18(25)11-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)27(20)13-14-5-4-10-26-12-14/h1-12,20,28H,13H2/b21-19+
• InChIKey: KTVQIUIZLKMUFG-XUTLUUPISA-N
• XLogP: 5.01
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.30
LogP ≤ 5	5.01
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)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 5345608) is (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)C(c2ccc(Cl)cc2Cl)/C1=C(\O)c1ccccc1.

What is the InChIKey of (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is KTVQIUIZLKMUFG-XUTLUUPISA-N. The full InChI is InChI=1S/C23H16Cl2N2O3/c24-16-8-9-17(18(25)11-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)27(20)13-14-5-4-10-26-12-14/h1-12,20,28H,13H2/b21-19+.

What are the key properties of (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 439.30 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(2,4-dichlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).