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

C26H29ClN2O7 — CID 28836318

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

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 28836318) has the molecular formula C26H29ClN2O7 and a molecular weight of 516.98 g/mol. Its IUPAC name is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 28836318
• Molecular Formula: C26H29ClN2O7
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.17
• IUPAC Name: (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC
• InChI: InChI=1S/C26H29ClN2O7/c1-34-20-7-4-16(14-21(20)35-2)23-22(24(31)18-15-17(27)5-6-19(18)30)25(32)26(33)29(23)9-3-8-28-10-12-36-13-11-28/h4-7,14-15,23,30-31H,3,8-13H2,1-2H3/t23-/m1/s1
• InChIKey: PGWZUXSKUBAHLQ-HSZRJFAPSA-N
• XLogP: 3.21
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
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 (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 28836318) is (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3cc(Cl)ccc3O)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC.

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

The InChIKey is PGWZUXSKUBAHLQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN2O7/c1-34-20-7-4-16(14-21(20)35-2)23-22(24(31)18-15-17(27)5-6-19(18)30)25(32)26(33)29(23)9-3-8-28-10-12-36-13-11-28/h4-7,14-15,23,30-31H,3,8-13H2,1-2H3/t23-/m1/s1.

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

(5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 516.98 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(5-chloro-2-hydroxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28836318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).