4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione

C18H14BrNO3 — CID 2868090

IUPAC4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C18H14BrNO3/c1-20-15(11-5-3-2-4-6-11)14(17(22)18(20)23)16(21)12-7-9-13(19)10-8-12/h2-10,15,21H,1H3
InChIKeyLPQQXLHICIWPBM-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.50
Rot. Bonds2

About 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione (PubChem CID 2868090) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
PubChem CID2868090
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccccc1
InChIInChI=1S/C18H14BrNO3/c1-20-15(11-5-3-2-4-6-11)14(17(22)18(20)23)16(21)12-7-9-13(19)10-8-12/h2-10,15,21H,1H3
InChIKeyLPQQXLHICIWPBM-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.50
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)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 5440903
(5R)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
CID 1102556
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-iodophenyl)-1-methylpyrrolidine-2,3-dione
CID 19590717
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione
CID 790674
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2,3-dione
CID 24747065
(5R)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 1117299
2-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetic acid
CID 5289768
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
4-[(4-bromophenyl)-hydroxymethylidene]-5-phenyl-1-pyridin-1-ium-2-ylpyrrolidine-2,3-dione
CID 4069786
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione (CID 2868090) is 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione is CN1C(=O)C(=O)C(=C(O)c2ccc(Br)cc2)C1c1ccccc1.
What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
The InChIKey is LPQQXLHICIWPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-20-15(11-5-3-2-4-6-11)14(17(22)18(20)23)16(21)12-7-9-13(19)10-8-12/h2-10,15,21H,1H3.
What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione?
4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione has a molecular weight of 372.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-hydroxymethylidene]-1-methyl-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 2868090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).