(4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H29BrN2O5 — CID 126477607

About (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 126477607) has the molecular formula C26H29BrN2O5 and a molecular weight of 529.43 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• PubChem CID: 126477607
• Molecular Formula: C26H29BrN2O5
• Molecular Weight: 529.43 g/mol
• Exact Mass: 528.13
• IUPAC Name: (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(Br)cc2)cc1C
• InChI: InChI=1S/C26H29BrN2O5/c1-3-34-21-9-6-19(16-17(21)2)24(30)22-23(18-4-7-20(27)8-5-18)29(26(32)25(22)31)11-10-28-12-14-33-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/b24-22-
• InChIKey: SESMTVKAVJXKMQ-GYHWCHFESA-N
• XLogP: 3.91
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 126477607) is (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)C2c2ccc(Br)cc2)cc1C.

What is the InChIKey of (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

The InChIKey is SESMTVKAVJXKMQ-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29BrN2O5/c1-3-34-21-9-6-19(16-17(21)2)24(30)22-23(18-4-7-20(27)8-5-18)29(26(32)25(22)31)11-10-28-12-14-33-15-13-28/h4-9,16,23,30H,3,10-15H2,1-2H3/b24-22-.

What are the key properties of (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?

(4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 529.43 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-bromophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 126477607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).