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

C31H32N2O4 — CID 108669878

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

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108669878) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108669878
• Molecular Formula: C31H32N2O4
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.24
• IUPAC Name: (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2cccc(C)c2)cc1C
• InChI: InChI=1S/C31H32N2O4/c1-19-8-7-9-22(16-19)28-27(29(34)25-17-21(3)26(37-4)18-20(25)2)30(35)31(36)33(28)24-12-10-23(11-13-24)32-14-5-6-15-32/h7-13,16-18,28,34H,5-6,14-15H2,1-4H3/b29-27+
• InChIKey: WKTAJAJSFRAINO-ORIPQNMZSA-N
• XLogP: 5.85
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione (CID 108669878) is (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is COc1cc(C)c(/C(O)=C2\C(=O)C(=O)N(c3ccc(N4CCCC4)cc3)C2c2cccc(C)c2)cc1C.

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

The InChIKey is WKTAJAJSFRAINO-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-19-8-7-9-22(16-19)28-27(29(34)25-17-21(3)26(37-4)18-20(25)2)30(35)31(36)33(28)24-12-10-23(11-13-24)32-14-5-6-15-32/h7-13,16-18,28,34H,5-6,14-15H2,1-4H3/b29-27+.

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

(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.61 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108669878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).