1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

C21H21ClN2O3 — CID 108591468

IUPAC1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccnc1
InChIInChI=1S/C21H21ClN2O3/c1-12(2)9-17(25)18-19(14-5-4-8-23-11-14)24(21(27)20(18)26)16-10-15(22)7-6-13(16)3/h4-8,10-12,19,26H,9H2,1-3H3
InChIKeyFABCESPNPIOBKC-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.56
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one

1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 108591468) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID108591468
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccnc1
InChIInChI=1S/C21H21ClN2O3/c1-12(2)9-17(25)18-19(14-5-4-8-23-11-14)24(21(27)20(18)26)16-10-15(22)7-6-13(16)3/h4-8,10-12,19,26H,9H2,1-3H3
InChIKeyFABCESPNPIOBKC-UHFFFAOYSA-N
XLogP4.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629068
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587555
1-(4-chloro-2-methylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591898
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5-chloro-2-methylphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108591483
1-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108628981
1-(2,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108629585
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593463
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
1-(2,5-difluorophenyl)-4-hydroxy-3-propanoyl-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108630627
1-(5-chloro-2-methylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108593462
4-hydroxy-3-(3-methylbutanoyl)-1-(2-methylphenyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626900
1-(4-chloro-2-methylphenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108655257

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 108591468) is 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is Cc1ccc(Cl)cc1N1C(=O)C(O)=C(C(=O)CC(C)C)C1c1cccnc1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is FABCESPNPIOBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-12(2)9-17(25)18-19(14-5-4-8-23-11-14)24(21(27)20(18)26)16-10-15(22)7-6-13(16)3/h4-8,10-12,19,26H,9H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 384.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).