4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione

C23H20FNO3 — CID 123727211

IUPAC4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESC#Cc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FNO3/c1-5-14-6-12-17(13-7-14)25-19(15-8-10-16(24)11-9-15)18(20(26)22(25)28)21(27)23(2,3)4/h1,6-13,18-19H,2-4H3
InChIKeyAYTRKARXBYQYKM-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.70
Rot. Bonds3

About 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 123727211) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID123727211
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESC#Cc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20FNO3/c1-5-14-6-12-17(13-7-14)25-19(15-8-10-16(24)11-9-15)18(20(26)22(25)28)21(27)23(2,3)4/h1,6-13,18-19H,2-4H3
InChIKeyAYTRKARXBYQYKM-UHFFFAOYSA-N
XLogP3.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropanoyl)-5-(4-methylphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrolidine-2,3-dione
CID 123456644
5-(4-fluorophenyl)-1-[4-[1-(methoxyamino)ethenyl]phenyl]-4-(4-methoxybenzoyl)pyrrolidine-2,3-dione
CID 123888194
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-[4-(methoxyiminomethyl)phenyl]pyrrolidine-2,3-dione
CID 123175391
4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
CID 91808247
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 91808243
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
5-(4-fluorophenyl)-4-(4-methoxybenzoyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 58045036
4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808211
5-cyclohexyl-4-(2,2-dimethylpropanoyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 123160075
4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
CID 123785757
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808268

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 123727211) is 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is C#Cc1ccc(N2C(=O)C(=O)C(C(=O)C(C)(C)C)C2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is AYTRKARXBYQYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-5-14-6-12-17(13-7-14)25-19(15-8-10-16(24)11-9-15)18(20(26)22(25)28)21(27)23(2,3)4/h1,6-13,18-19H,2-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 377.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-1-(4-ethynylphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123727211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).