(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C26H30N2O8S — CID 98326159

About (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 98326159) has the molecular formula C26H30N2O8S and a molecular weight of 530.60 g/mol. Its IUPAC name is (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 98326159
• Molecular Formula: C26H30N2O8S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.17
• IUPAC Name: (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C26H30N2O8S/c1-35-15-14-28-23(18-8-11-20(29)21(16-18)36-2)22(25(31)26(28)32)24(30)17-6-9-19(10-7-17)37(33,34)27-12-4-3-5-13-27/h6-11,16,23,29-30H,3-5,12-15H2,1-2H3/b24-22+/t23-/m0/s1
• InChIKey: KBEBQWKYUJQNGD-AYWGPLOBSA-N
• XLogP: 2.64
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	2.64
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 (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 98326159) is (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1.

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

The InChIKey is KBEBQWKYUJQNGD-AYWGPLOBSA-N. The full InChI is InChI=1S/C26H30N2O8S/c1-35-15-14-28-23(18-8-11-20(29)21(16-18)36-2)22(25(31)26(28)32)24(30)17-6-9-19(10-7-17)37(33,34)27-12-4-3-5-13-27/h6-11,16,23,29-30H,3-5,12-15H2,1-2H3/b24-22+/t23-/m0/s1.

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

(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 530.60 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98326159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).