4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

C22H16BrN2O3+ — CID 4069786

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc[nH+]2)C(c2ccccc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/p+1
InChIKeyDWPMSYYRORVQNN-UHFFFAOYSA-O
MW436.29 g/mol
LogP3.89
Rot. Bonds3

About 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (PubChem CID 4069786) has the molecular formula C22H16BrN2O3+ and a molecular weight of 436.29 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
PubChem CID4069786
Molecular FormulaC22H16BrN2O3+
Molecular Weight436.29 g/mol
Exact Mass435.03
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc[nH+]2)C(c2ccccc2)C1=C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H15BrN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/p+1
InChIKeyDWPMSYYRORVQNN-UHFFFAOYSA-O
XLogP3.89
TPSA71.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.89
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'}

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Related Compounds

(4E,5S)-1,5-bis(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 98166339
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 2868090
5-(4-chlorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4750745
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
4-[(2R,3E)-2-(4-bromophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 98166344
(4E)-1-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678546
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638360
5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4315797
(4Z)-5-(4-bromophenyl)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5291115
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 5441812
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione (CID 4069786) is 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc[nH+]2)C(c2ccccc2)C1=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
The InChIKey is DWPMSYYRORVQNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H15BrN2O3/c23-16-11-9-15(10-12-16)20(26)18-19(14-6-2-1-3-7-14)25(22(28)21(18)27)17-8-4-5-13-24-17/h1-13,19,26H/p+1.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione has a molecular weight of 436.29 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4069786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).