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

C30H30N2O8S — CID 2923435

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

4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 2923435) has the molecular formula C30H30N2O8S and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 2923435
• Molecular Formula: C30H30N2O8S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.17
• IUPAC Name: 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C30H30N2O8S/c1-38-17-16-32-27(22-6-5-9-24(20-22)40-23-7-3-2-4-8-23)26(29(34)30(32)35)28(33)21-10-12-25(13-11-21)41(36,37)31-14-18-39-19-15-31/h2-13,20,27,33H,14-19H2,1H3
• InChIKey: ZVOPOVUABGRUHR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
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 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 2923435) is 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is ZVOPOVUABGRUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8S/c1-38-17-16-32-27(22-6-5-9-24(20-22)40-23-7-3-2-4-8-23)26(29(34)30(32)35)28(33)21-10-12-25(13-11-21)41(36,37)31-14-18-39-19-15-31/h2-13,20,27,33H,14-19H2,1H3.

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

4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 578.64 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2923435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).