1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

C21H20FNO3 — CID 108601139

IUPAC1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/c1-4-17(24)18-19(14-6-8-15(22)9-7-14)23(21(26)20(18)25)16-10-5-12(2)13(3)11-16/h5-11,19,25H,4H2,1-3H3
InChIKeyMCYLNIJSVIIQEW-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.32
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one

1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (PubChem CID 108601139) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
PubChem CID108601139
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
SMILESCCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1c1ccc(F)cc1
InChIInChI=1S/C21H20FNO3/c1-4-17(24)18-19(14-6-8-15(22)9-7-14)23(21(26)20(18)25)16-10-5-12(2)13(3)11-16/h5-11,19,25H,4H2,1-3H3
InChIKeyMCYLNIJSVIIQEW-UHFFFAOYSA-N
XLogP4.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108575948
1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one
CID 108602761
1-(4-fluorophenyl)-4-hydroxy-2-phenyl-3-propanoyl-2H-pyrrol-5-one
CID 108638122
1-(3,4-dimethylphenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577544
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
1-(4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108577109
1-(3-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108618551
1-(3,4-difluorophenyl)-4-hydroxy-2-(2-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108606479
1-(4-ethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108600973
2-[4-(diethylamino)phenyl]-1-(3,4-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108710457
1-(3,4-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108575965
1-(4-chlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108582601

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one (CID 108601139) is 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is CCC(=O)C1=C(O)C(=O)N(c2ccc(C)c(C)c2)C1c1ccc(F)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
The InChIKey is MCYLNIJSVIIQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c1-4-17(24)18-19(14-6-8-15(22)9-7-14)23(21(26)20(18)25)16-10-5-12(2)13(3)11-16/h5-11,19,25H,4H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one?
1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one has a molecular weight of 353.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(4-fluorophenyl)-4-hydroxy-3-propanoyl-2H-pyrrol-5-one is sourced from PubChem (CID 108601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).