2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one

C21H20Cl2N2O3 — CID 108695258

IUPAC2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O3/c1-12(2)9-17(26)18-19(13-6-7-15(22)16(23)10-13)25(21(28)20(18)27)11-14-5-3-4-8-24-14/h3-8,10,12,19,27H,9,11H2,1-2H3
InChIKeyMBAIEXBGVCYYDK-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.90
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one

2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108695258) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108695258
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O3/c1-12(2)9-17(26)18-19(13-6-7-15(22)16(23)10-13)25(21(28)20(18)27)11-14-5-3-4-8-24-14/h3-8,10,12,19,27H,9,11H2,1-2H3
InChIKeyMBAIEXBGVCYYDK-UHFFFAOYSA-N
XLogP4.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600273
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702453
2-(4-chlorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600270
4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108602216
4-hydroxy-2-phenyl-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108639985
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634366
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695407
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-2-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108627331
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108619419
4-hydroxy-2-(3-phenoxyphenyl)-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108712267
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylpropanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108647903

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (CID 108695258) is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2ccccn2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is MBAIEXBGVCYYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-12(2)9-17(26)18-19(13-6-7-15(22)16(23)10-13)25(21(28)20(18)27)11-14-5-3-4-8-24-14/h3-8,10,12,19,27H,9,11H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 419.31 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108695258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).