(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

C21H14BrN3O3 — CID 108673401

IUPAC(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2cccnc2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C21H14BrN3O3/c22-15-4-1-5-16(11-15)25-18(14-3-2-8-24-12-14)17(20(27)21(25)28)19(26)13-6-9-23-10-7-13/h1-12,18,26H/b19-17+
InChIKeyAIVSAJXMYOMXRD-HTXNQAPBSA-N
MW436.27 g/mol
LogP3.87
Rot. Bonds3

About (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108673401) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108673401
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Br)c2)C(c2cccnc2)/C1=C(\O)c1ccncc1
InChIInChI=1S/C21H14BrN3O3/c22-15-4-1-5-16(11-15)25-18(14-3-2-8-24-12-14)17(20(27)21(25)28)19(26)13-6-9-23-10-7-13/h1-12,18,26H/b19-17+
InChIKeyAIVSAJXMYOMXRD-HTXNQAPBSA-N
XLogP3.87
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-ylpyrrolidine-2,3-dione
CID 108629738
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883
(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(4-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630000
(4E)-1-(3-bromophenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674169
(4Z)-1-(3-bromophenyl)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673433
(4E)-1-(3-bromophenyl)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673425
(4Z)-1-(3-bromophenyl)-4-[hydroxy(1H-indol-3-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108673365
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629140
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(5S)-1-(3-bromophenyl)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 41056882
(4E)-1-(3-bromo-4-methylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6063291
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590835

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108673401) is (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Br)c2)C(c2cccnc2)/C1=C(\O)c1ccncc1.
What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is AIVSAJXMYOMXRD-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c22-15-4-1-5-16(11-15)25-18(14-3-2-8-24-12-14)17(20(27)21(25)28)19(26)13-6-9-23-10-7-13/h1-12,18,26H/b19-17+.
What are the key properties of (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 436.27 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108673401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).