(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C28H34N2O9 — CID 91973023

About (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91973023) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 91973023
• Molecular Formula: C28H34N2O9
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.23
• IUPAC Name: (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C28H34N2O9/c1-34-19-7-6-17(14-20(19)35-2)25(31)23-24(18-15-21(36-3)27(38-5)22(16-18)37-4)30(28(33)26(23)32)9-8-29-10-12-39-13-11-29/h6-7,14-16,24,31H,8-13H2,1-5H3/b25-23+
• InChIKey: SLPGKNWWQWWCMB-WJTDDFOZSA-N
• XLogP: 2.48
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 91973023) is (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)C2c2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SLPGKNWWQWWCMB-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-34-19-7-6-17(14-20(19)35-2)25(31)23-24(18-15-21(36-3)27(38-5)22(16-18)37-4)30(28(33)26(23)32)9-8-29-10-12-39-13-11-29/h6-7,14-16,24,31H,8-13H2,1-5H3/b25-23+.

What are the key properties of (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 542.59 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91973023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).