(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

C24H16BrClFNO4 — CID 108694285

About (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (PubChem CID 108694285) has the molecular formula C24H16BrClFNO4 and a molecular weight of 516.75 g/mol. Its IUPAC name is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• PubChem CID: 108694285
• Molecular Formula: C24H16BrClFNO4
• Molecular Weight: 516.75 g/mol
• Exact Mass: 514.99
• IUPAC Name: (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccc(Br)cc1
• InChI: InChI=1S/C24H16BrClFNO4/c25-16-6-3-14(4-7-16)22(30)20-21(15-5-10-19(29)18(26)11-15)28(24(32)23(20)31)12-13-1-8-17(27)9-2-13/h1-11,21,29-30H,12H2/b22-20-
• InChIKey: PBQAWCBFTHGJMC-XDOYNYLZSA-N
• XLogP: 5.57
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione (CID 108694285) is (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)C(c2ccc(O)c(Cl)c2)/C1=C(/O)c1ccc(Br)cc1.

What is the InChIKey of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

The InChIKey is PBQAWCBFTHGJMC-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H16BrClFNO4/c25-16-6-3-14(4-7-16)22(30)20-21(15-5-10-19(29)18(26)11-15)28(24(32)23(20)31)12-13-1-8-17(27)9-2-13/h1-11,21,29-30H,12H2/b22-20-.

What are the key properties of (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione?

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione has a molecular weight of 516.75 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108694285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).