(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C27H25NO4 — CID 108578794

About (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108578794) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108578794
• Molecular Formula: C27H25NO4
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.18
• IUPAC Name: (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)cc(C)c1
• InChI: InChI=1S/C27H25NO4/c1-16-9-11-19(12-10-16)25(29)23-24(21-7-5-6-8-22(21)32-4)28(27(31)26(23)30)20-14-17(2)13-18(3)15-20/h5-15,24,29H,1-4H3/b25-23+
• InChIKey: BBRJJHGUXPJTHS-WJTDDFOZSA-N
• XLogP: 5.25
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	5.25
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)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108578794) is (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)cc(C)c1.

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

The InChIKey is BBRJJHGUXPJTHS-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25NO4/c1-16-9-11-19(12-10-16)25(29)23-24(21-7-5-6-8-22(21)32-4)28(27(31)26(23)30)20-14-17(2)13-18(3)15-20/h5-15,24,29H,1-4H3/b25-23+.

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

(4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 427.50 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(3,5-dimethylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108578794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).