(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

C24H16BrF3N2O3 — CID 108692675

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2cccnc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H16BrF3N2O3/c25-18-8-6-15(7-9-18)21(31)19-20(16-4-2-10-29-12-16)30(23(33)22(19)32)13-14-3-1-5-17(11-14)24(26,27)28/h1-12,20,31H,13H2/b21-19+
InChIKeyGJNQODCMSWKEOZ-XUTLUUPISA-N
MW517.30 g/mol
LogP5.48
Rot. Bonds4

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (PubChem CID 108692675) has the molecular formula C24H16BrF3N2O3 and a molecular weight of 517.30 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
PubChem CID108692675
Molecular FormulaC24H16BrF3N2O3
Molecular Weight517.30 g/mol
Exact Mass516.03
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2cccnc2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C24H16BrF3N2O3/c25-18-8-6-15(7-9-18)21(31)19-20(16-4-2-10-29-12-16)30(23(33)22(19)32)13-14-3-1-5-17(11-14)24(26,27)28/h1-12,20,31H,13H2/b21-19+
InChIKeyGJNQODCMSWKEOZ-XUTLUUPISA-N
XLogP5.48
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.30
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694546
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692665
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692650
(4E)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692690
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692701
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692673
(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692708
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592233
(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692948
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108694547
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699688
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108699725

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione (CID 108692675) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)C(c2cccnc2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
The InChIKey is GJNQODCMSWKEOZ-XUTLUUPISA-N. The full InChI is InChI=1S/C24H16BrF3N2O3/c25-18-8-6-15(7-9-18)21(31)19-20(16-4-2-10-29-12-16)30(23(33)22(19)32)13-14-3-1-5-17(11-14)24(26,27)28/h1-12,20,31H,13H2/b21-19+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione has a molecular weight of 517.30 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108692675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).