4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid

C11H11FO4 — CID 177184211

IUPAC4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cc(F)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H11FO4/c1-16-10-6-7(12)2-3-8(10)9(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyGUGBMEQKLDCRFN-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.88
Rot. Bonds5

About 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid

4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid (PubChem CID 177184211) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
PubChem CID177184211
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
SMILESCOc1cc(F)ccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H11FO4/c1-16-10-6-7(12)2-3-8(10)9(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyGUGBMEQKLDCRFN-UHFFFAOYSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
4-(2-chloro-4-methoxy-3-methylphenyl)-4-oxobutanoic acid
CID 21483945
1-(4-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanone
CID 22355888
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid (CID 177184211) is 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid is COc1cc(F)ccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid?
The InChIKey is GUGBMEQKLDCRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-16-10-6-7(12)2-3-8(10)9(13)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid?
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid has a molecular weight of 226.20 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 177184211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).