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

C21H19Cl2NO4 — CID 108677070

IUPAC2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO4/c1-21(2,3)19(27)16-17(11-7-8-15(25)14(23)9-11)24(20(28)18(16)26)13-6-4-5-12(22)10-13/h4-10,17,25-26H,1-3H3
InChIKeyPFLGKQFFNTVQAI-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.21
Rot. Bonds3

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

2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108677070) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108677070
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)c(Cl)c1
InChIInChI=1S/C21H19Cl2NO4/c1-21(2,3)19(27)16-17(11-7-8-15(25)14(23)9-11)24(20(28)18(16)26)13-6-4-5-12(22)10-13/h4-10,17,25-26H,1-3H3
InChIKeyPFLGKQFFNTVQAI-UHFFFAOYSA-N
XLogP5.21
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108676809
1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108659050
2-(3-chloro-4-hydroxyphenyl)-4-hydroxy-1-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108676463
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
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108575685
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108677060
2-(3-chloro-4-hydroxyphenyl)-1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108676549
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methoxyphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108631953
(2R)-1-(3-chloro-2-fluorophenyl)-2-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one
CID 124680315

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one (CID 108677070) is 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is PFLGKQFFNTVQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c1-21(2,3)19(27)16-17(11-7-8-15(25)14(23)9-11)24(20(28)18(16)26)13-6-4-5-12(22)10-13/h4-10,17,25-26H,1-3H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one?
2-(3-chloro-4-hydroxyphenyl)-1-(3-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 420.29 g/mol, XLogP of 5.21, 3 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-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108677070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).