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

C21H21ClN2O3 — CID 108600273

IUPAC2-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C21H21ClN2O3/c1-13(2)11-17(25)18-19(14-6-8-15(22)9-7-14)24(21(27)20(18)26)12-16-5-3-4-10-23-16/h3-10,13,19,26H,11-12H2,1-2H3
InChIKeyKDPFOWXRJCFCFA-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.25
Rot. Bonds6

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

2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108600273) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108600273
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name2-(4-chlorophenyl)-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)cc1
InChIInChI=1S/C21H21ClN2O3/c1-13(2)11-17(25)18-19(14-6-8-15(22)9-7-14)24(21(27)20(18)26)12-16-5-3-4-10-23-16/h3-10,13,19,26H,11-12H2,1-2H3
InChIKeyKDPFOWXRJCFCFA-UHFFFAOYSA-N
XLogP4.25
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108695258
2-(4-chlorophenyl)-4-hydroxy-3-propanoyl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600270
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702453
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
2-(4-chlorophenyl)-4-hydroxy-1-(pyridin-2-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108600215
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-(4-chlorophenyl)-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108600296
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-2-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108627331
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108583299

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (CID 108600273) is 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-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)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is KDPFOWXRJCFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-13(2)11-17(25)18-19(14-6-8-15(22)9-7-14)24(21(27)20(18)26)12-16-5-3-4-10-23-16/h3-10,13,19,26H,11-12H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 384.86 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108600273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).