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

C21H20Cl2N2O3 — CID 108695406

IUPAC2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O3/c1-21(2,3)19(27)16-17(13-4-5-14(22)15(23)10-13)25(20(28)18(16)26)11-12-6-8-24-9-7-12/h4-10,17,26H,11H2,1-3H3
InChIKeyIUBVZIDMJWNPGR-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.90
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108695406) has the molecular formula C21H20Cl2N2O3 and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID108695406
Molecular FormulaC21H20Cl2N2O3
Molecular Weight419.31 g/mol
Exact Mass418.09
IUPAC Name2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20Cl2N2O3/c1-21(2,3)19(27)16-17(13-4-5-14(22)15(23)10-13)25(20(28)18(16)26)11-12-6-8-24-9-7-12/h4-10,17,26H,11H2,1-3H3
InChIKeyIUBVZIDMJWNPGR-UHFFFAOYSA-N
XLogP4.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695407
(2S)-1-benzyl-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 1284533
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 108694818
2-(4-tert-butylphenyl)-3-(2,2-dimethylpropanoyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2H-pyrrol-5-one
CID 108691650
4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108617309
1-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634795
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702516
2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641581
5-(3,4-dichlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 73263931
2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108695258
methyl 4-[[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108697313
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679235

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108695406) is 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is IUBVZIDMJWNPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3/c1-21(2,3)19(27)16-17(13-4-5-14(22)15(23)10-13)25(20(28)18(16)26)11-12-6-8-24-9-7-12/h4-10,17,26H,11H2,1-3H3.
What are the key properties of 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 419.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108695406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).