4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

C13H15FO4 — CID 24727272

IUPAC4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(2,12(16)17)7-10(15)9-6-8(14)4-5-11(9)18-3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyWLUBOYPLXBABMX-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.52
Rot. Bonds5

About 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid

4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 24727272) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID24727272
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc(F)cc1C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(2,12(16)17)7-10(15)9-6-8(14)4-5-11(9)18-3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyWLUBOYPLXBABMX-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298266
3-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918063
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
1-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-one
CID 43161544
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
2-cyclobutyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 103162387
1-(5-fluoro-2-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799433
1-(5-fluoro-2-methoxyphenyl)-2-hydroxy-2-methylbutan-1-one
CID 103446826
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
2-bromo-2,2-difluoro-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 131390571
2-[cyclopentyl(methyl)amino]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43795234
2-ethyl-1-(5-fluoro-2-methoxyphenyl)-2-hydroxybutan-1-one
CID 103447173

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid (CID 24727272) is 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is COc1ccc(F)cc1C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WLUBOYPLXBABMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-13(2,12(16)17)7-10(15)9-6-8(14)4-5-11(9)18-3/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid?
4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 24727272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).