2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one

C22H22ClNO5 — CID 108676809

IUPAC2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-5-10-16(25)15(23)11-12)24(21(28)19(17)26)13-6-8-14(29-4)9-7-13/h5-11,18,25-26H,1-4H3
InChIKeyWFOBMHKIBRJGEZ-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.57
Rot. Bonds4

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

2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 108676809) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID108676809
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-5-10-16(25)15(23)11-12)24(21(28)19(17)26)13-6-8-14(29-4)9-7-13/h5-11,18,25-26H,1-4H3
InChIKeyWFOBMHKIBRJGEZ-UHFFFAOYSA-N
XLogP4.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108677070
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
1-[4-(diethylamino)phenyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108697226
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108575685
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679148
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
1-(2,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108576033
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679235
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108596832
ethyl 4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108699265

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one (CID 108676809) is 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is WFOBMHKIBRJGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-5-10-16(25)15(23)11-12)24(21(28)19(17)26)13-6-8-14(29-4)9-7-13/h5-11,18,25-26H,1-4H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one?
2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 415.87 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108676809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).