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

C30H36N2O6 — CID 3829123

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

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3829123) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3829123
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C30H36N2O6/c1-3-18-37-24-10-6-22(7-11-24)27-26(28(33)23-8-12-25(13-9-23)38-19-4-2)29(34)30(35)32(27)15-5-14-31-16-20-36-21-17-31/h3,6-13,27,33H,1,4-5,14-21H2,2H3
• InChIKey: LAOVWMCESNMZDC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 3829123) is 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

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

The InChIKey is LAOVWMCESNMZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-3-18-37-24-10-6-22(7-11-24)27-26(28(33)23-8-12-25(13-9-23)38-19-4-2)29(34)30(35)32(27)15-5-14-31-16-20-36-21-17-31/h3,6-13,27,33H,1,4-5,14-21H2,2H3.

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

4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3829123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).