2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one

C22H22ClNO4 — CID 108676636

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C22H22ClNO4/c1-11(2)20(26)18-19(14-5-6-17(25)16(23)10-14)24(22(28)21(18)27)15-8-12(3)7-13(4)9-15/h5-11,19,25,27H,1-4H3
InChIKeyCFDJCUFGKKTAIP-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.79
Rot. Bonds4

About 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one

2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108676636) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
PubChem CID108676636
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C22H22ClNO4/c1-11(2)20(26)18-19(14-5-6-17(25)16(23)10-14)24(22(28)21(18)27)15-8-12(3)7-13(4)9-15/h5-11,19,25,27H,1-4H3
InChIKeyCFDJCUFGKKTAIP-UHFFFAOYSA-N
XLogP4.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108676549
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100
2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108677070
2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108717778
4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108604738
(4E)-5-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108676601
1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600881
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108604999
2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108676809
2-(3,4-dichlorophenyl)-4-hydroxy-1-(4-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108680275
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463
2-(3,4-dichlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 108695407

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one (CID 108676636) is 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one is Cc1cc(C)cc(N2C(=O)C(O)=C(C(=O)C(C)C)C2c2ccc(O)c(Cl)c2)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is CFDJCUFGKKTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-11(2)20(26)18-19(14-5-6-17(25)16(23)10-14)24(22(28)21(18)27)15-8-12(3)7-13(4)9-15/h5-11,19,25,27H,1-4H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 399.87 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).