(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C27H31BrN2O7 — CID 6171332

About (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 6171332) has the molecular formula C27H31BrN2O7 and a molecular weight of 575.46 g/mol. Its IUPAC name is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• PubChem CID: 6171332
• Molecular Formula: C27H31BrN2O7
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.13
• IUPAC Name: (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2cc(Br)c(O)c(OC)c2)c1
• InChI: InChI=1S/C27H31BrN2O7/c1-3-37-19-7-4-6-17(14-19)24(31)22-23(18-15-20(28)25(32)21(16-18)35-2)30(27(34)26(22)33)9-5-8-29-10-12-36-13-11-29/h4,6-7,14-16,23,31-32H,3,5,8-13H2,1-2H3/b24-22+
• InChIKey: FSDZZOODNSASKW-ZNTNEXAZSA-N
• XLogP: 3.71
• TPSA: 108.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	3.71
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)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 6171332) is (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2cc(Br)c(O)c(OC)c2)c1.

What is the InChIKey of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

The InChIKey is FSDZZOODNSASKW-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H31BrN2O7/c1-3-37-19-7-4-6-17(14-19)24(31)22-23(18-15-20(28)25(32)21(16-18)35-2)30(27(34)26(22)33)9-5-8-29-10-12-36-13-11-29/h4,6-7,14-16,23,31-32H,3,5,8-13H2,1-2H3/b24-22+.

What are the key properties of (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?

(4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 575.46 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6171332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).