(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C29H28BrNO6 — CID 108704087

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108704087) has the molecular formula C29H28BrNO6 and a molecular weight of 566.45 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108704087
• Molecular Formula: C29H28BrNO6
• Molecular Weight: 566.45 g/mol
• Exact Mass: 565.11
• IUPAC Name: (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2cc(C)ccc2C)ccc1OC
• InChI: InChI=1S/C29H28BrNO6/c1-6-37-24-15-18(9-12-23(24)36-5)26-25(27(32)19-10-11-22(35-4)20(30)14-19)28(33)29(34)31(26)21-13-16(2)7-8-17(21)3/h7-15,26,32H,6H2,1-5H3/b27-25-
• InChIKey: DQIPULUBILUOGI-RFBIWTDZSA-N
• XLogP: 6.11
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	6.11
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)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108704087) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc(OC)c(Br)c3)C(=O)C(=O)N2c2cc(C)ccc2C)ccc1OC.

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

The InChIKey is DQIPULUBILUOGI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28BrNO6/c1-6-37-24-15-18(9-12-23(24)36-5)26-25(27(32)19-10-11-22(35-4)20(30)14-19)28(33)29(34)31(26)21-13-16(2)7-8-17(21)3/h7-15,26,32H,6H2,1-5H3/b27-25-.

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

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 566.45 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108704087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).