(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

C22H13BrClFN2O3 — CID 108589358

IUPAC(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrClFN2O3/c23-13-6-4-12(5-7-13)20(28)18-19(17-3-1-2-10-26-17)27(22(30)21(18)29)14-8-9-16(25)15(24)11-14/h1-11,19,28H/b20-18+
InChIKeyGOEHACGRVCMMSC-CZIZESTLSA-N
MW487.71 g/mol
LogP5.26
Rot. Bonds3

About (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108589358) has the molecular formula C22H13BrClFN2O3 and a molecular weight of 487.71 g/mol. Its IUPAC name is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID108589358
Molecular FormulaC22H13BrClFN2O3
Molecular Weight487.71 g/mol
Exact Mass485.98
IUPAC Name(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1ccc(Br)cc1
InChIInChI=1S/C22H13BrClFN2O3/c23-13-6-4-12(5-7-13)20(28)18-19(17-3-1-2-10-26-17)27(22(30)21(18)29)14-8-9-16(25)15(24)11-14/h1-11,19,28H/b20-18+
InChIKeyGOEHACGRVCMMSC-CZIZESTLSA-N
XLogP5.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 55.26
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

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626180
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625284
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589360
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590053
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2,5-difluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627059
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593278
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108624887
(4E)-1-(3,4-difluorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625323
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108589954
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591243
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626279

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108589358) is (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(Cl)c2)C(c2ccccn2)/C1=C(\O)c1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is GOEHACGRVCMMSC-CZIZESTLSA-N. The full InChI is InChI=1S/C22H13BrClFN2O3/c23-13-6-4-12(5-7-13)20(28)18-19(17-3-1-2-10-26-17)27(22(30)21(18)29)14-8-9-16(25)15(24)11-14/h1-11,19,28H/b20-18+.
What are the key properties of (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 487.71 g/mol, XLogP of 5.26, 3 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]-1-(3-chloro-4-fluorophenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108589358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).