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

C27H24BrNO6 — CID 108704478

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108704478) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704478
• Molecular Formula: C27H24BrNO6
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.08
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)ccc2O)ccc1OC
• InChI: InChI=1S/C27H24BrNO6/c1-4-35-22-14-17(8-12-21(22)34-3)24-23(25(31)16-6-9-18(28)10-7-16)26(32)27(33)29(24)19-13-15(2)5-11-20(19)30/h5-14,24,30-31H,4H2,1-3H3/b25-23-
• InChIKey: GDBMOQSTUTYWJN-BZZOAKBMSA-N
• XLogP: 5.50
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione (CID 108704478) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2cc(C)ccc2O)ccc1OC.

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

The InChIKey is GDBMOQSTUTYWJN-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-4-35-22-14-17(8-12-21(22)34-3)24-23(25(31)16-6-9-18(28)10-7-16)26(32)27(33)29(24)19-13-15(2)5-11-20(19)30/h5-14,24,30-31H,4H2,1-3H3/b25-23-.

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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(2-hydroxy-5-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).