[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

C20H20FNO4 — CID 7212445

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO4/c1-13-6-7-14(2)17(10-13)18(23)8-9-20(25)26-12-19(24)22-16-5-3-4-15(21)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGALPIKQFPWEAGU-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.59
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate

[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (PubChem CID 7212445) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
PubChem CID7212445
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C20H20FNO4/c1-13-6-7-14(2)17(10-13)18(23)8-9-20(25)26-12-19(24)22-16-5-3-4-15(21)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyGALPIKQFPWEAGU-UHFFFAOYSA-N
XLogP3.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197279
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(2,4-dimethylphenyl)sulfonylamino]propanoate
CID 7976982
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212983
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212949
[2-(2-chloroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212798
[2-(2-acetylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7221760
[2-(2-methoxyanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212928
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966145
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212510
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212577

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate (CID 7212445) is [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C)c(C(=O)CCC(=O)OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
The InChIKey is GALPIKQFPWEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-13-6-7-14(2)17(10-13)18(23)8-9-20(25)26-12-19(24)22-16-5-3-4-15(21)11-16/h3-7,10-11H,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate?
[2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate has a molecular weight of 357.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7212445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).