ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate

C13H15FO4 — CID 114016246

IUPACethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H15FO4/c1-3-18-13(16)7-6-11(15)9-4-5-10(14)12(8-9)17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFTUMYYABFWHOSE-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.36
Rot. Bonds6

About ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate

ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate (PubChem CID 114016246) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
PubChem CID114016246
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Nameethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C13H15FO4/c1-3-18-13(16)7-6-11(15)9-4-5-10(14)12(8-9)17-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyFTUMYYABFWHOSE-UHFFFAOYSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
ethyl 3-(3-ethoxy-4-fluorophenyl)-3-oxopropanoate
CID 90110270
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
CID 24727364
2-(4-ethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114963475
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406579
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate (CID 114016246) is ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate?
The InChIKey is FTUMYYABFWHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-3-18-13(16)7-6-11(15)9-4-5-10(14)12(8-9)17-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate?
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate has a molecular weight of 254.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 114016246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).