[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

C21H22FNO5 — CID 7133058

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H22FNO5/c1-3-27-17-8-5-15(6-9-17)19(24)10-11-21(26)28-13-20(25)23-16-7-4-14(2)18(22)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyOYFNOVHDWOBFBY-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.68
Rot. Bonds9

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (PubChem CID 7133058) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
PubChem CID7133058
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
SMILESCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H22FNO5/c1-3-27-17-8-5-15(6-9-17)19(24)10-11-21(26)28-13-20(25)23-16-7-4-14(2)18(22)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyOYFNOVHDWOBFBY-UHFFFAOYSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227096
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9325956
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(4-methoxyanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133149
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133057
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
CID 55465437

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate (CID 7133058) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is CCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
The InChIKey is OYFNOVHDWOBFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-3-27-17-8-5-15(6-9-17)19(24)10-11-21(26)28-13-20(25)23-16-7-4-14(2)18(22)12-16/h4-9,12H,3,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate has a molecular weight of 387.41 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 7133058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).