2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one

C24H25ClFNO3 — CID 108717778

IUPAC2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25ClFNO3/c1-13(2)21(28)19-20(14-6-8-15(9-7-14)24(3,4)5)27(23(30)22(19)29)16-10-11-18(26)17(25)12-16/h6-13,20,29H,1-5H3
InChIKeyVSLQQQCLAGLOML-UHFFFAOYSA-N
MW429.92 g/mol
LogP5.90
Rot. Bonds4

About 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108717778) has the molecular formula C24H25ClFNO3 and a molecular weight of 429.92 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
PubChem CID108717778
Molecular FormulaC24H25ClFNO3
Molecular Weight429.92 g/mol
Exact Mass429.15
IUPAC Name2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
SMILESCC(C)C(=O)C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H25ClFNO3/c1-13(2)21(28)19-20(14-6-8-15(9-7-14)24(3,4)5)27(23(30)22(19)29)16-10-11-18(26)17(25)12-16/h6-13,20,29H,1-5H3
InChIKeyVSLQQQCLAGLOML-UHFFFAOYSA-N
XLogP5.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
1-(3,4-difluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638037
2-(3,4-dichlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108680100
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108665529
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679235
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
(4E)-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108717721
1-(3-chloro-4-methoxyphenyl)-3-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108679148
2-(3-chloro-4-hydroxyphenyl)-1-(3,5-dimethylphenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108676636
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717781
1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
CID 108717728

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one (CID 108717778) is 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one is CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(F)c(Cl)c2)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is VSLQQQCLAGLOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO3/c1-13(2)21(28)19-20(14-6-8-15(9-7-14)24(3,4)5)27(23(30)22(19)29)16-10-11-18(26)17(25)12-16/h6-13,20,29H,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 429.92 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108717778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).