(4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

C24H18ClNO3 — CID 98334501

About (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione

(4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 98334501) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98334501
• Molecular Formula: C24H18ClNO3
• Molecular Weight: 403.87 g/mol
• Exact Mass: 403.10
• IUPAC Name: (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2Cl)c1
• InChI: InChI=1S/C24H18ClNO3/c1-15-8-7-11-17(14-15)26-21(18-12-5-6-13-19(18)25)20(23(28)24(26)29)22(27)16-9-3-2-4-10-16/h2-14,21,27H,1H3/b22-20+/t21-/m1/s1
• InChIKey: QUUOEWIDBZYERS-JBCNATCCSA-N
• XLogP: 5.27
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.87
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione (CID 98334501) is (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2Cl)c1.

What is the InChIKey of (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione?

The InChIKey is QUUOEWIDBZYERS-JBCNATCCSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-15-8-7-11-17(14-15)26-21(18-12-5-6-13-19(18)25)20(23(28)24(26)29)22(27)16-9-3-2-4-10-16/h2-14,21,27H,1H3/b22-20+/t21-/m1/s1.

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

(4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 403.87 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(2-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98334501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).