5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C31H36N4O6 — CID 4695749

About 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 4695749) has the molecular formula C31H36N4O6 and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 4695749
• Molecular Formula: C31H36N4O6
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.26
• IUPAC Name: 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C31H36N4O6/c1-4-17-41-23-11-10-22(20-24(23)40-5-2)28-26(29(36)27-21(3)32-25-9-6-7-13-34(25)27)30(37)31(38)35(28)14-8-12-33-15-18-39-19-16-33/h4,6-7,9-11,13,20,28,36H,1,5,8,12,14-19H2,2-3H3
• InChIKey: CRANFXBKJQFSQJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 105.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 4695749) is 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC.

What is the InChIKey of 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is CRANFXBKJQFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6/c1-4-17-41-23-11-10-22(20-24(23)40-5-2)28-26(29(36)27-21(3)32-25-9-6-7-13-34(25)27)30(37)31(38)35(28)14-8-12-33-15-18-39-19-16-33/h4,6-7,9-11,13,20,28,36H,1,5,8,12,14-19H2,2-3H3.

What are the key properties of 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 560.65 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4695749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).