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

C22H22FNO3 — CID 3716757

IUPAC5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)C)C2c2ccccc2F)cc1
InChIInChI=1S/C22H22FNO3/c1-13(2)12-24-19(16-6-4-5-7-17(16)23)18(21(26)22(24)27)20(25)15-10-8-14(3)9-11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyAGJAHSGHGCFBCO-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.21
Rot. Bonds4

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

5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione (PubChem CID 3716757) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
PubChem CID3716757
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)C)C2c2ccccc2F)cc1
InChIInChI=1S/C22H22FNO3/c1-13(2)12-24-19(16-6-4-5-7-17(16)23)18(21(26)22(24)27)20(25)15-10-8-14(3)9-11-15/h4-11,13,19,25H,12H2,1-3H3
InChIKeyAGJAHSGHGCFBCO-UHFFFAOYSA-N
XLogP4.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.21
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

(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1277133
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-methylpyrrolidine-2,3-dione
CID 6745167
(4E)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6065674
(4E,5R)-5-(2-fluorophenyl)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98330607
4-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 7232774
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 98333751
3-[(2R)-2-(2-fluorophenyl)-3-[hydroxy-(4-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7349283
(4E)-5-(2-fluorophenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6070932
(5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1125721
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6050391
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 126477474
(4Z)-1-(4-chlorophenyl)-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108602832

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione (CID 3716757) is 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CC(C)C)C2c2ccccc2F)cc1.
What is the InChIKey of 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
The InChIKey is AGJAHSGHGCFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-13(2)12-24-19(16-6-4-5-7-17(16)23)18(21(26)22(24)27)20(25)15-10-8-14(3)9-11-15/h4-11,13,19,25H,12H2,1-3H3.
What are the key properties of 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione?
5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione has a molecular weight of 367.42 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3716757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).