(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

C28H27NO4 — CID 108638836

About (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108638836) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• PubChem CID: 108638836
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccc2)cc1C
• InChI: InChI=1S/C28H27NO4/c1-16-10-9-13-22(19(16)4)29-25(20-11-7-6-8-12-20)24(27(31)28(29)32)26(30)21-14-18(3)23(33-5)15-17(21)2/h6-15,25,30H,1-5H3/b26-24+
• InChIKey: MGRUGGXCLWJELS-SHHOIMCASA-N
• XLogP: 5.56
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.56
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-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione (CID 108638836) is (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3cccc(C)c3C)C2c2ccccc2)cc1C.

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

The InChIKey is MGRUGGXCLWJELS-SHHOIMCASA-N. The full InChI is InChI=1S/C28H27NO4/c1-16-10-9-13-22(19(16)4)29-25(20-11-7-6-8-12-20)24(27(31)28(29)32)26(30)21-14-18(3)23(33-5)15-17(21)2/h6-15,25,30H,1-5H3/b26-24+.

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

(4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 441.53 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108638836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).