(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H28N2O9S — CID 93472798

About (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 93472798) has the molecular formula C25H28N2O9S and a molecular weight of 532.57 g/mol. Its IUPAC name is (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 93472798
• Molecular Formula: C25H28N2O9S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.15
• IUPAC Name: (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C25H28N2O9S/c1-34-12-11-27-22(17-5-8-19(28)20(15-17)35-2)21(24(30)25(27)31)23(29)16-3-6-18(7-4-16)37(32,33)26-9-13-36-14-10-26/h3-8,15,22,28-29H,9-14H2,1-2H3/t22-/m1/s1
• InChIKey: NDXLYWNSWJLYDC-JOCHJYFZSA-N
• XLogP: 1.49
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 93472798) is (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(O)c(OC)c1.

What is the InChIKey of (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The InChIKey is NDXLYWNSWJLYDC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O9S/c1-34-12-11-27-22(17-5-8-19(28)20(15-17)35-2)21(24(30)25(27)31)23(29)16-3-6-18(7-4-16)37(32,33)26-9-13-36-14-10-26/h3-8,15,22,28-29H,9-14H2,1-2H3/t22-/m1/s1.

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

(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 532.57 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 93472798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).