1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H24ClNO3 — CID 73122590

About 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 73122590) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 73122590
• Molecular Formula: C27H24ClNO3
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.14
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: Cc1cc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(C(C)C)cc2)ccc1Cl
• InChI: InChI=1S/C27H24ClNO3/c1-16(2)18-9-11-19(12-10-18)24-23(25(30)20-7-5-4-6-8-20)26(31)27(32)29(24)21-13-14-22(28)17(3)15-21/h4-16,24,30H,1-3H3
• InChIKey: KJFVYTKMWIHMHR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	6.40
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 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 73122590) is 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1cc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(C(C)C)cc2)ccc1Cl.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is KJFVYTKMWIHMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-16(2)18-9-11-19(12-10-18)24-23(25(30)20-7-5-4-6-8-20)26(31)27(32)29(24)21-13-14-22(28)17(3)15-21/h4-16,24,30H,1-3H3.

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

1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 445.95 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73122590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).