(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C32H40N2O6 — CID 6303316

About (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6303316) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6303316
• Molecular Formula: C32H40N2O6
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.29
• IUPAC Name: (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CC(C)CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1
• InChI: InChI=1S/C32H40N2O6/c1-21(2)10-15-39-26-7-4-6-23(20-26)29-28(30(35)24-8-9-27-25(19-24)18-22(3)40-27)31(36)32(37)34(29)12-5-11-33-13-16-38-17-14-33/h4,6-9,19-22,29,35H,5,10-18H2,1-3H3/b30-28+
• InChIKey: YZYIOOQJUIFDQU-SJCQXOIGSA-N
• XLogP: 4.58
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.58
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 (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6303316) is (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CC(C)CCOc1cccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1.

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

The InChIKey is YZYIOOQJUIFDQU-SJCQXOIGSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-21(2)10-15-39-26-7-4-6-23(20-26)29-28(30(35)24-8-9-27-25(19-24)18-22(3)40-27)31(36)32(37)34(29)12-5-11-33-13-16-38-17-14-33/h4,6-9,19-22,29,35H,5,10-18H2,1-3H3/b30-28+.

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

(4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 548.68 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-[3-(3-methylbutoxy)phenyl]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6303316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).