3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

C18H22FNO3 — CID 108643422

IUPAC3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C18H22FNO3/c1-5-10-20-14(11-6-8-12(19)9-7-11)13(15(21)17(20)23)16(22)18(2,3)4/h6-9,14,21H,5,10H2,1-4H3
InChIKeyZQEIJKUAUYTBPX-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.55
Rot. Bonds4

About 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108643422) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108643422
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C18H22FNO3/c1-5-10-20-14(11-6-8-12(19)9-7-11)13(15(21)17(20)23)16(22)18(2,3)4/h6-9,14,21H,5,10H2,1-4H3
InChIKeyZQEIJKUAUYTBPX-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620869
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641581
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
3-(2,2-dimethylpropanoyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-2H-pyrrol-5-one
CID 108635843
3-(2,2-dimethylpropanoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108636356
1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600881
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213
3-(2,2-dimethylpropanoyl)-1-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108609775
3-[3-acetyl-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoate
CID 4994258
(2R)-3-acetyl-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 839066

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108643422) is 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(F)cc1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is ZQEIJKUAUYTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-5-10-20-14(11-6-8-12(19)9-7-11)13(15(21)17(20)23)16(22)18(2,3)4/h6-9,14,21H,5,10H2,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 319.38 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108643422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).