methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate

C12H14FNO4 — CID 110776545

IUPACmethyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(F)ccc1OC
InChIInChI=1S/C12H14FNO4/c1-17-10-4-3-8(13)7-9(10)14-11(15)5-6-12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyOKEAGJLYEDVECL-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.73
Rot. Bonds5

About methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate

methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate (PubChem CID 110776545) has the molecular formula C12H14FNO4 and a molecular weight of 255.25 g/mol. Its IUPAC name is methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
PubChem CID110776545
Molecular FormulaC12H14FNO4
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cc(F)ccc1OC
InChIInChI=1S/C12H14FNO4/c1-17-10-4-3-8(13)7-9(10)14-11(15)5-6-12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15)
InChIKeyOKEAGJLYEDVECL-UHFFFAOYSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(5-tert-butyl-2-methoxyanilino)-4-oxobutanoate
CID 110776706
N-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 110776589
N-(5-fluoro-2-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 110776591
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 51159707
N-(4-fluoro-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107025881
N-(2,5-dimethoxyphenyl)-3-(4-fluoroanilino)propanamide
CID 109037732
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)propanediamide
CID 108955812
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
2-(1,3-dioxoisoindol-2-yl)-N-(5-fluoro-2-methoxyphenyl)acetamide
CID 110776571
N-(2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60636995
N-(2,4-difluorophenyl)-3-(2-methoxyanilino)propanamide
CID 109039452

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate?
The IUPAC name of methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate (CID 110776545) is methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate is COC(=O)CCC(=O)Nc1cc(F)ccc1OC.
What is the InChIKey of methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate?
The InChIKey is OKEAGJLYEDVECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-17-10-4-3-8(13)7-9(10)14-11(15)5-6-12(16)18-2/h3-4,7H,5-6H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate?
methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate has a molecular weight of 255.25 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-2-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 110776545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).