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

C23H26N2O5 — CID 6131626

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

(4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6131626) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6131626
• Molecular Formula: C23H26N2O5
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.18
• IUPAC Name: (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3ccco3)ccc2O1
• InChI: InChI=1S/C23H26N2O5/c1-14-12-16-13-15(7-8-17(16)30-14)21(26)19-20(18-6-4-11-29-18)25(23(28)22(19)27)10-5-9-24(2)3/h4,6-8,11,13-14,20,26H,5,9-10,12H2,1-3H3/b21-19+
• InChIKey: BMGLRMYLXXHEIO-XUTLUUPISA-N
• XLogP: 2.98
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 6131626) is (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)C3c3ccco3)ccc2O1.

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

The InChIKey is BMGLRMYLXXHEIO-XUTLUUPISA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-12-16-13-15(7-8-17(16)30-14)21(26)19-20(18-6-4-11-29-18)25(23(28)22(19)27)10-5-9-24(2)3/h4,6-8,11,13-14,20,26H,5,9-10,12H2,1-3H3/b21-19+.

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

(4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 410.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6131626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).