4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

C25H23FN2O5 — CID 91808213

IUPAC4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-13-15(26)7-10-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3
InChIKeyMKGGSNRMAQDKEQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.38
Rot. Bonds5

About 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 91808213) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID91808213
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(F)cc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1
InChIInChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-13-15(26)7-10-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3
InChIKeyMKGGSNRMAQDKEQ-UHFFFAOYSA-N
XLogP4.38
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]-5-pentan-3-ylpyrrolidine-2,3-dione
CID 25097210
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 25097457
(4Z)-5-[2-(2-hydroxyethoxy)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 58365714
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-[2-(2-hydroxyethoxy)phenyl]-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 58365945
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 59447778
(4E)-5-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 145960885
N-ethyl-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
CID 45141685
N,N-dimethyl-4-[1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxo-2-pentan-3-ylpyrrolidine-3-carbonyl]benzamide
CID 45141870
5-Heptan-4-yl-4-[4-(hydroxymethyl)benzoyl]-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 45141871
4-amino-3-(2,2-dimethylpropanoyl)-2-(2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-2H-pyrrol-5-one
CID 73265430
4-[4-(Hydroxymethyl)benzoyl]-5-nonan-5-yl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808202
5-(2-Methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4-(2,2,2-trifluoroacetyl)pyrrolidine-2,3-dione
CID 91808205

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 91808213) is 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is COc1ccc(F)cc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2ccon2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is MKGGSNRMAQDKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-25(2,3)23(30)20-21(17-13-15(26)7-10-19(17)32-4)28(24(31)22(20)29)16-8-5-14(6-9-16)18-11-12-33-27-18/h5-13,20-21H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 450.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-(5-fluoro-2-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 91808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).