(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

C29H36N2O6 — CID 6121865

About (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6121865) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6121865
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(C2/C(=C(\O)c3cccc(OCCC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1
• InChI: InChI=1S/C29H36N2O6/c1-3-16-36-23-10-8-21(9-11-23)26-25(27(32)22-6-5-7-24(20-22)37-17-4-2)28(33)29(34)31(26)13-12-30-14-18-35-19-15-30/h5-11,20,26,32H,3-4,12-19H2,1-2H3/b27-25+
• InChIKey: DNBCGNSNQAOLQF-IMVLJIQESA-N
• XLogP: 4.02
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione (CID 6121865) is (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc(C2/C(=C(\O)c3cccc(OCCC)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1.

What is the InChIKey of (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DNBCGNSNQAOLQF-IMVLJIQESA-N. The full InChI is InChI=1S/C29H36N2O6/c1-3-16-36-23-10-8-21(9-11-23)26-25(27(32)22-6-5-7-24(20-22)37-17-4-2)28(33)29(34)31(26)13-12-30-14-18-35-19-15-30/h5-11,20,26,32H,3-4,12-19H2,1-2H3/b27-25+.

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

(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.62 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6121865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).