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

C29H36N2O7 — CID 3694910

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

4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 3694910) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 3694910
• Molecular Formula: C29H36N2O7
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.25
• IUPAC Name: 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C29H36N2O7/c1-4-16-38-23-11-8-21(19-24(23)36-3)26-25(27(32)20-6-9-22(35-2)10-7-20)28(33)29(34)31(26)13-5-12-30-14-17-37-18-15-30/h6-11,19,26,32H,4-5,12-18H2,1-3H3
• InChIKey: SGKUPVMMFKYDAJ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	3.64
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 3694910) is 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

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

The InChIKey is SGKUPVMMFKYDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-4-16-38-23-11-8-21(19-24(23)36-3)26-25(27(32)20-6-9-22(35-2)10-7-20)28(33)29(34)31(26)13-5-12-30-14-17-37-18-15-30/h6-11,19,26,32H,4-5,12-18H2,1-3H3.

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

4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 524.61 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3694910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).