(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione

C21H20FNO3 — CID 6253435

IUPAC(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/c1-13(2)12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-3-5-7-15/h3-11,13,18,24H,12H2,1-2H3/b19-17+
InChIKeyLYXMZEWPQHDGBW-HTXNQAPBSA-N
MW353.39 g/mol
LogP3.90
Rot. Bonds4

About (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione

(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione (PubChem CID 6253435) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
PubChem CID6253435
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
SMILESCC(C)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/c1-13(2)12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-3-5-7-15/h3-11,13,18,24H,12H2,1-2H3/b19-17+
InChIKeyLYXMZEWPQHDGBW-HTXNQAPBSA-N
XLogP3.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.90
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

(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
(4Z)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 102565275
(4E)-1-(2-aminopropyl)-4-[hydroxy(phenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 5364167
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7065493
(5R)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 845548
(4E)-5-(4-fluorophenyl)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6082152
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1121029
3-[(2S)-2-(4-fluorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propanoate
CID 7368232
(4Z)-1-[(4-fluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108583248
(4Z)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108643410
(5R)-1,5-bis(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1037732
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 3716757

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione (CID 6253435) is (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione is CC(C)CN1C(=O)C(=O)/C(=C(/O)c2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The InChIKey is LYXMZEWPQHDGBW-HTXNQAPBSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-13(2)12-23-18(14-8-10-16(22)11-9-14)17(20(25)21(23)26)19(24)15-6-4-3-5-7-15/h3-11,13,18,24H,12H2,1-2H3/b19-17+.
What are the key properties of (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
(4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione has a molecular weight of 353.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6253435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).