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

C25H24N2O4 — CID 123456644

IUPAC4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)C(=O)C(=O)N2c2ccc(-c3ccon3)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-15-5-7-17(8-6-15)21-20(23(29)25(2,3)4)22(28)24(30)27(21)18-11-9-16(10-12-18)19-13-14-31-26-19/h5-14,20-21H,1-4H3
InChIKeyINLYFZRHSWYMSH-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.54
Rot. Bonds4

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

4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 123456644) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID123456644
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(C(=O)C(C)(C)C)C(=O)C(=O)N2c2ccc(-c3ccon3)cc2)cc1
InChIInChI=1S/C25H24N2O4/c1-15-5-7-17(8-6-15)21-20(23(29)25(2,3)4)22(28)24(30)27(21)18-11-9-16(10-12-18)19-13-14-31-26-19/h5-14,20-21H,1-4H3
InChIKeyINLYFZRHSWYMSH-UHFFFAOYSA-N
XLogP4.54
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808211
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 91808290
4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 123727211
5-(2-fluorophenyl)-4-(4-methoxybenzoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 123172145
5-[2-(2-hydroxyethoxy)phenyl]-4-(3-methylbutanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808451
4-(4-bromobenzoyl)-5-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 91808210
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 91808243
4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808230
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione
CID 91808309
4-[[2-cyclohexyl-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzoic acid
CID 66673439
4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
CID 123785757

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione (CID 123456644) is 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C2C(C(=O)C(C)(C)C)C(=O)C(=O)N2c2ccc(-c3ccon3)cc2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is INLYFZRHSWYMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-15-5-7-17(8-6-15)21-20(23(29)25(2,3)4)22(28)24(30)27(21)18-11-9-16(10-12-18)19-13-14-31-26-19/h5-14,20-21H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 416.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 123456644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).