4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C20H20N2O4 — CID 108647967

IUPAC4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(O)c1
InChIInChI=1S/C20H20N2O4/c1-12(2)18(24)16-17(14-6-3-7-15(23)9-14)22(20(26)19(16)25)11-13-5-4-8-21-10-13/h3-10,12,17,23,25H,11H2,1-2H3
InChIKeyURWMEUSUIQJEDE-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.91
Rot. Bonds5

About 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108647967) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID108647967
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(O)c1
InChIInChI=1S/C20H20N2O4/c1-12(2)18(24)16-17(14-6-3-7-15(23)9-14)22(20(26)19(16)25)11-13-5-4-8-21-10-13/h3-10,12,17,23,25H,11H2,1-2H3
InChIKeyURWMEUSUIQJEDE-UHFFFAOYSA-N
XLogP2.91
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-3-(2-methylpropanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712343
4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108602289
2-(2-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108645401
3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 649635
(2S)-3-acetyl-4-hydroxy-2-phenyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 699369
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712346
2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695407
4-hydroxy-2-(3-phenoxyphenyl)-3-propanoyl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712344
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 3141387

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108647967) is 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(Cc2cccnc2)C1c1cccc(O)c1.
What is the InChIKey of 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is URWMEUSUIQJEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12(2)18(24)16-17(14-6-3-7-15(23)9-14)22(20(26)19(16)25)11-13-5-4-8-21-10-13/h3-10,12,17,23,25H,11H2,1-2H3.
What are the key properties of 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 352.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108647967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).