3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one

C21H22N2O4 — CID 108631953

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccncc2)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)19(25)16-17(13-8-10-22-11-9-13)23(20(26)18(16)24)14-6-5-7-15(12-14)27-4/h5-12,17,24H,1-4H3
InChIKeyOWVGEZQQUHRHDZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.61
Rot. Bonds4

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108631953) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108631953
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCOc1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccncc2)c1
InChIInChI=1S/C21H22N2O4/c1-21(2,3)19(25)16-17(13-8-10-22-11-9-13)23(20(26)18(16)24)14-6-5-7-15(12-14)27-4/h5-12,17,24H,1-4H3
InChIKeyOWVGEZQQUHRHDZ-UHFFFAOYSA-N
XLogP3.61
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108575685
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631931
3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 4638719
(2R)-3-acetyl-4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-2H-pyrrol-5-one
CID 949634
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702100
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506
1-(2,4-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577890
4-hydroxy-1-(3-methoxyphenyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108637636
1-(5-chloro-2-methylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593462

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108631953) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one is COc1cccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccncc2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is OWVGEZQQUHRHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)19(25)16-17(13-8-10-22-11-9-13)23(20(26)18(16)24)14-6-5-7-15(12-14)27-4/h5-12,17,24H,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 366.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108631953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).