1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

C21H18Cl2FNO3 — CID 108679235

IUPAC1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO3/c1-21(2,3)19(27)16-17(11-4-6-12(24)7-5-11)25(20(28)18(16)26)13-8-9-14(22)15(23)10-13/h4-10,17,26H,1-3H3
InChIKeyMDWWVXHKWLYIIS-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.65
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one

1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108679235) has the molecular formula C21H18Cl2FNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
PubChem CID108679235
Molecular FormulaC21H18Cl2FNO3
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
SMILESCC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO3/c1-21(2,3)19(27)16-17(11-4-6-12(24)7-5-11)25(20(28)18(16)26)13-8-9-14(22)15(23)10-13/h4-10,17,26H,1-3H3
InChIKeyMDWWVXHKWLYIIS-UHFFFAOYSA-N
XLogP5.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-(3,5-dimethylphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108600881
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679255
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 58286211
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
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
2-(3-chloro-4-hydroxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108676809
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108681658
(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 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108679235) is 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is CC(C)(C)C(=O)C1=C(O)C(=O)N(c2ccc(Cl)c(Cl)c2)C1c1ccc(F)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is MDWWVXHKWLYIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO3/c1-21(2,3)19(27)16-17(11-4-6-12(24)7-5-11)25(20(28)18(16)26)13-8-9-14(22)15(23)10-13/h4-10,17,26H,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one?
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 422.28 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108679235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).