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

C27H32N2O4 — CID 4503496

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

1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4503496) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4503496
• Molecular Formula: C27H32N2O4
• Molecular Weight: 448.56 g/mol
• Exact Mass: 448.24
• IUPAC Name: 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)cc1
• InChI: InChI=1S/C27H32N2O4/c1-5-18-7-9-19(10-8-18)24-23(26(31)27(32)29(24)14-6-13-28(3)4)25(30)20-11-12-22-21(16-20)15-17(2)33-22/h7-12,16-17,24,30H,5-6,13-15H2,1-4H3
• InChIKey: RAMOEBKEFWKYBW-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.56
LogP ≤ 5	3.95
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4503496) is 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)cc1.

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

The InChIKey is RAMOEBKEFWKYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-5-18-7-9-19(10-8-18)24-23(26(31)27(32)29(24)14-6-13-28(3)4)25(30)20-11-12-22-21(16-20)15-17(2)33-22/h7-12,16-17,24,30H,5-6,13-15H2,1-4H3.

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

1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 448.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4503496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).