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

C18H22ClNO3 — CID 108641581

IUPAC2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3/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
InChIKeyNDYWLHQRHDRSOG-UHFFFAOYSA-N
MW335.83 g/mol
LogP4.06
Rot. Bonds4

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

2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108641581) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108641581
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3/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
InChIKeyNDYWLHQRHDRSOG-UHFFFAOYSA-N
XLogP4.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 54.06
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
3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108643422
2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600568
[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-5-oxo-1-propyl-2H-pyrrol-2-yl]phenyl] acetate
CID 108663558
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
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
3-acetyl-1-(2-aminoethyl)-2-(4-chlorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 43859707
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2H-pyrrol-5-one
CID 108689213
(2R)-3-acetyl-2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 839106
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108641425

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108641581) is 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)C(C)(C)C)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is NDYWLHQRHDRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/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 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 335.83 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108641581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).