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

C26H30N2O6 — CID 4505647

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

5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4505647) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4505647
• Molecular Formula: C26H30N2O6
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.21
• IUPAC Name: 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN(C)C)c1OC
• InChI: InChI=1S/C26H30N2O6/c1-15-13-17-14-16(9-10-19(17)34-15)23(29)21-22(18-7-6-8-20(32-4)25(18)33-5)28(12-11-27(2)3)26(31)24(21)30/h6-10,14-15,22,29H,11-13H2,1-5H3
• InChIKey: LPPXFXICFXMYLR-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4505647) is 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCN(C)C)c1OC.

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

The InChIKey is LPPXFXICFXMYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-15-13-17-14-16(9-10-19(17)34-15)23(29)21-22(18-7-6-8-20(32-4)25(18)33-5)28(12-11-27(2)3)26(31)24(21)30/h6-10,14-15,22,29H,11-13H2,1-5H3.

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

5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4505647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).