(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C25H19BrFNO3 — CID 108618501

IUPAC(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2cccc(F)c2)c1
InChIInChI=1S/C25H19BrFNO3/c1-14-5-3-6-16(11-14)22-21(23(29)17-9-10-20(26)15(2)12-17)24(30)25(31)28(22)19-8-4-7-18(27)13-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeySGXPFXILYJGLOG-XTQSDGFTSA-N
MW480.33 g/mol
LogP5.83
Rot. Bonds3

About (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108618501) has the molecular formula C25H19BrFNO3 and a molecular weight of 480.33 g/mol. Its IUPAC name is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108618501
Molecular FormulaC25H19BrFNO3
Molecular Weight480.33 g/mol
Exact Mass479.05
IUPAC Name(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1cccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2cccc(F)c2)c1
InChIInChI=1S/C25H19BrFNO3/c1-14-5-3-6-16(11-14)22-21(23(29)17-9-10-20(26)15(2)12-17)24(30)25(31)28(22)19-8-4-7-18(27)13-19/h3-13,22,29H,1-2H3/b23-21+
InChIKeySGXPFXILYJGLOG-XTQSDGFTSA-N
XLogP5.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.33
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108642209
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618530
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108682479
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618625
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604776
(4Z)-1-(3-fluorophenyl)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618528
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108642464
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644875
(4Z)-1-(3-bromo-4-methylphenyl)-5-(3-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5292693
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639613
(4E)-1-(3-fluorophenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618509
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618557

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108618501) is (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is Cc1cccc(C2/C(=C(\O)c3ccc(Br)c(C)c3)C(=O)C(=O)N2c2cccc(F)c2)c1.
What is the InChIKey of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is SGXPFXILYJGLOG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19BrFNO3/c1-14-5-3-6-16(11-14)22-21(23(29)17-9-10-20(26)15(2)12-17)24(30)25(31)28(22)19-8-4-7-18(27)13-19/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.33 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).