(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C26H29ClN2O6 — CID 28836350

About (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 28836350) has the molecular formula C26H29ClN2O6 and a molecular weight of 500.98 g/mol. Its IUPAC name is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 28836350
• Molecular Formula: C26H29ClN2O6
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.17
• IUPAC Name: (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1
• InChI: InChI=1S/C26H29ClN2O6/c1-2-35-19-7-4-17(5-8-19)23-22(24(31)20-16-18(27)6-9-21(20)30)25(32)26(33)29(23)11-3-10-28-12-14-34-15-13-28/h4-9,16,23,30-31H,2-3,10-15H2,1H3/t23-/m1/s1
• InChIKey: ZSSSIBJRTGZAPM-HSZRJFAPSA-N
• XLogP: 3.59
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 28836350) is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1.

What is the InChIKey of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is ZSSSIBJRTGZAPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN2O6/c1-2-35-19-7-4-17(5-8-19)23-22(24(31)20-16-18(27)6-9-21(20)30)25(32)26(33)29(23)11-3-10-28-12-14-34-15-13-28/h4-9,16,23,30-31H,2-3,10-15H2,1H3/t23-/m1/s1.

What are the key properties of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 500.98 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).