1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C28H34N2O4 — CID 5074842

About 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 5074842) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 5074842
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)C)cc2)c(C)c1
• InChI: InChI=1S/C28H34N2O4/c1-7-16-34-22-12-13-23(19(4)17-22)26(31)24-25(21-10-8-20(9-11-21)18(2)3)30(15-14-29(5)6)28(33)27(24)32/h7-13,17-18,25,31H,1,14-16H2,2-6H3
• InChIKey: JWXAHZSGBKFRCE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 5074842) is 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)C2c2ccc(C(C)C)cc2)c(C)c1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is JWXAHZSGBKFRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-7-16-34-22-12-13-23(19(4)17-22)26(31)24-25(21-10-8-20(9-11-21)18(2)3)30(15-14-29(5)6)28(33)27(24)32/h7-13,17-18,25,31H,1,14-16H2,2-6H3.

What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 462.59 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5074842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).