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

C25H26Cl2N2O4 — CID 4502995

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

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4502995) has the molecular formula C25H26Cl2N2O4 and a molecular weight of 489.40 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4502995
• Molecular Formula: C25H26Cl2N2O4
• Molecular Weight: 489.40 g/mol
• Exact Mass: 488.13
• IUPAC Name: 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C25H26Cl2N2O4/c1-14-11-17-12-16(6-8-20(17)33-14)23(30)21-22(15-5-7-18(26)19(27)13-15)29(25(32)24(21)31)10-4-9-28(2)3/h5-8,12-14,22,30H,4,9-11H2,1-3H3
• InChIKey: WRKOZWFBNZEHLT-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.40
LogP ≤ 5	4.69
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 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4502995) is 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccc(Cl)c(Cl)c3)ccc2O1.

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

The InChIKey is WRKOZWFBNZEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O4/c1-14-11-17-12-16(6-8-20(17)33-14)23(30)21-22(15-5-7-18(26)19(27)13-15)29(25(32)24(21)31)10-4-9-28(2)3/h5-8,12-14,22,30H,4,9-11H2,1-3H3.

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

5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 489.40 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4502995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).