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

C28H33N3O6 — CID 5261238

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

5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 5261238) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 5261238
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C28H33N3O6/c1-3-16-37-22-7-6-21(19-23(22)36-4-2)25-24(26(32)20-8-10-29-11-9-20)27(33)28(34)31(25)13-5-12-30-14-17-35-18-15-30/h3,6-11,19,25,32H,1,4-5,12-18H2,2H3
• InChIKey: TXITZUDBXDKSOE-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 101.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 5261238) is 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-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(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC.

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

The InChIKey is TXITZUDBXDKSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-3-16-37-22-7-6-21(19-23(22)36-4-2)25-24(26(32)20-8-10-29-11-9-20)27(33)28(34)31(25)13-5-12-30-14-17-35-18-15-30/h3,6-11,19,25,32H,1,4-5,12-18H2,2H3.

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

5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 507.59 g/mol, XLogP of 3.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 5261238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).