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

C21H22N2O4 — CID 108630190

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1ccc(O)c(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccnc2)c1
InChIInChI=1S/C21H22N2O4/c1-12-7-8-15(24)14(10-12)23-17(13-6-5-9-22-11-13)16(18(25)20(23)27)19(26)21(2,3)4/h5-11,17,24-25H,1-4H3
InChIKeyQKKUSAMBEYRJFO-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.61
Rot. Bonds3

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

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108630190) 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-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108630190
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1ccc(O)c(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccnc2)c1
InChIInChI=1S/C21H22N2O4/c1-12-7-8-15(24)14(10-12)23-17(13-6-5-9-22-11-13)16(18(25)20(23)27)19(26)21(2,3)4/h5-11,17,24-25H,1-4H3
InChIKeyQKKUSAMBEYRJFO-UHFFFAOYSA-N
XLogP3.61
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629585
2-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2H-pyrrol-5-one
CID 108710960
1-(1H-benzimidazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592592
4-hydroxy-1-(2-hydroxyphenyl)-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629325
1-(2,4-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108577890
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-1-(2-hydroxyphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108625765
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108616649
1-(2,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108576033
1-(2,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658702
3-(furan-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108633684
1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629068

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108630190) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1ccc(O)c(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccnc2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is QKKUSAMBEYRJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-12-7-8-15(24)14(10-12)23-17(13-6-5-9-22-11-13)16(18(25)20(23)27)19(26)21(2,3)4/h5-11,17,24-25H,1-4H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 366.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108630190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).