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

C20H18Cl2N2O3 — CID 108695407

IUPAC2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N2O3/c1-11(2)18(25)16-17(13-3-4-14(21)15(22)9-13)24(20(27)19(16)26)10-12-5-7-23-8-6-12/h3-9,11,17,26H,10H2,1-2H3
InChIKeyZGJINZUCBAYBTJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.51
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108695407) has the molecular formula C20H18Cl2N2O3 and a molecular weight of 405.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
PubChem CID108695407
Molecular FormulaC20H18Cl2N2O3
Molecular Weight405.28 g/mol
Exact Mass404.07
IUPAC Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl2N2O3/c1-11(2)18(25)16-17(13-3-4-14(21)15(22)9-13)24(20(27)19(16)26)10-12-5-7-23-8-6-12/h3-9,11,17,26H,10H2,1-2H3
InChIKeyZGJINZUCBAYBTJ-UHFFFAOYSA-N
XLogP4.51
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695406
4-hydroxy-3-(2-methylpropanoyl)-2-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108602289
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647967
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634366
4-hydroxy-2-(1H-indol-3-yl)-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108604390
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100
2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108695258
4-hydroxy-3-(2-methylpropanoyl)-1-pentyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108635042
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108640971
4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108617309
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75793061
4-hydroxy-3-(2-methylpropanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712343

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one (CID 108695407) is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(Cc2ccncc2)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is ZGJINZUCBAYBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3/c1-11(2)18(25)16-17(13-3-4-14(21)15(22)9-13)24(20(27)19(16)26)10-12-5-7-23-8-6-12/h3-9,11,17,26H,10H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 405.28 g/mol, XLogP of 4.51, 5 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-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108695407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).