(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C29H28BrFN2O3 — CID 108711260

About (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108711260) has the molecular formula C29H28BrFN2O3 and a molecular weight of 551.46 g/mol. Its IUPAC name is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108711260
• Molecular Formula: C29H28BrFN2O3
• Molecular Weight: 551.46 g/mol
• Exact Mass: 550.13
• IUPAC Name: (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1
• InChI: InChI=1S/C29H28BrFN2O3/c1-4-32(5-2)23-13-8-20(9-14-23)26-25(27(34)21-10-15-24(30)18(3)16-21)28(35)29(36)33(26)17-19-6-11-22(31)12-7-19/h6-16,26,34H,4-5,17H2,1-3H3/b27-25-
• InChIKey: ZWIRLWXEJIALJG-RFBIWTDZSA-N
• XLogP: 6.36
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.46
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108711260) is (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2Cc2ccc(F)cc2)cc1.

What is the InChIKey of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is ZWIRLWXEJIALJG-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H28BrFN2O3/c1-4-32(5-2)23-13-8-20(9-14-23)26-25(27(34)21-10-15-24(30)18(3)16-21)28(35)29(36)33(26)17-19-6-11-22(31)12-7-19/h6-16,26,34H,4-5,17H2,1-3H3/b27-25-.

What are the key properties of (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 551.46 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108711260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).