5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28N2O5 — CID 3393828

About 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 3393828) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 3393828
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C25H28N2O5/c1-15-13-18-14-17(7-10-20(18)32-15)23(28)21-22(16-5-8-19(9-6-16)26(2)3)27(11-12-31-4)25(30)24(21)29/h5-10,14-15,22,28H,11-13H2,1-4H3
• InChIKey: VAZIDMYUWUJWBY-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 3393828) is 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1ccc(N(C)C)cc1.

What is the InChIKey of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is VAZIDMYUWUJWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-15-13-18-14-17(7-10-20(18)32-15)23(28)21-22(16-5-8-19(9-6-16)26(2)3)27(11-12-31-4)25(30)24(21)29/h5-10,14-15,22,28H,11-13H2,1-4H3.

What are the key properties of 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 436.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3393828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).