(4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C25H28N2O8S — CID 98381071

About (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98381071) has the molecular formula C25H28N2O8S and a molecular weight of 516.57 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 98381071
• Molecular Formula: C25H28N2O8S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.16
• IUPAC Name: (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1
• InChI: InChI=1S/C25H28N2O8S/c1-34-13-3-10-27-22(18-4-2-5-19(28)16-18)21(24(30)25(27)31)23(29)17-6-8-20(9-7-17)36(32,33)26-11-14-35-15-12-26/h2,4-9,16,22,28-29H,3,10-15H2,1H3/b23-21+/t22-/m1/s1
• InChIKey: JOLXCQMBACATDB-HOGKFDNTSA-N
• XLogP: 1.87
• TPSA: 133.68 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	516.57
LogP ≤ 5	1.87
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': 'Aliphatic_long_chain', '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 (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98381071) is (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(O)c1.

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

The InChIKey is JOLXCQMBACATDB-HOGKFDNTSA-N. The full InChI is InChI=1S/C25H28N2O8S/c1-34-13-3-10-27-22(18-4-2-5-19(28)16-18)21(24(30)25(27)31)23(29)17-6-8-20(9-7-17)36(32,33)26-11-14-35-15-12-26/h2,4-9,16,22,28-29H,3,10-15H2,1H3/b23-21+/t22-/m1/s1.

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

(4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 516.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).