4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

C28H35ClN2O5 — CID 171151629

About 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride

4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (PubChem CID 171151629) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• PubChem CID: 171151629
• Molecular Formula: C28H35ClN2O5
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.22
• IUPAC Name: 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride
• SMILES: CCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.Cl
• InChI: InChI=1S/C28H34N2O5.ClH/c1-3-17-35-23-11-9-21(10-12-23)25-24(26(31)22-7-5-20(2)6-8-22)27(32)28(33)30(25)14-4-13-29-15-18-34-19-16-29;/h5-12,25,31H,3-4,13-19H2,1-2H3;1H
• InChIKey: GVRIAJBUXZYEOD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride?

The IUPAC name of 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride (CID 171151629) is 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride.

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

The canonical SMILES for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is CCCOc1ccc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.Cl.

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

The InChIKey is GVRIAJBUXZYEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5.ClH/c1-3-17-35-23-11-9-21(10-12-23)25-24(26(31)22-7-5-20(2)6-8-22)27(32)28(33)30(25)14-4-13-29-15-18-34-19-16-29;/h5-12,25,31H,3-4,13-19H2,1-2H3;1H.

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

4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride has a molecular weight of 515.05 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione;hydrochloride is sourced from PubChem (CID 171151629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).