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

C22H22ClNO5 — CID 108681658

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-6-5-7-14(25)10-12)24(21(28)19(17)26)13-8-9-16(29-4)15(23)11-13/h5-11,18,25-26H,1-4H3
InChIKeyAKFFMKDOIMUVMK-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.57
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (PubChem CID 108681658) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
PubChem CID108681658
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1Cl
InChIInChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-6-5-7-14(25)10-12)24(21(28)19(17)26)13-8-9-16(29-4)15(23)11-13/h5-11,18,25-26H,1-4H3
InChIKeyAKFFMKDOIMUVMK-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

1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679148
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108681919
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681681
ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108682093
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
2-(3-chloro-4-methoxyphenyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852569
2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108676809
2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 108677070
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108670032
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702100
3-(2,2-dimethylpropanoyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108668287
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one (CID 108681658) is 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)C2c2cccc(O)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
The InChIKey is AKFFMKDOIMUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-22(2,3)20(27)17-18(12-6-5-7-14(25)10-12)24(21(28)19(17)26)13-8-9-16(29-4)15(23)11-13/h5-11,18,25-26H,1-4H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one?
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-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 1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108681658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).