5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid

C12H11FO5 — CID 117388275

IUPAC5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1cc(F)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H11FO5/c1-3-18-12(17)10(14)7-4-8(11(15)16)6(2)9(13)5-7/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyZOQBRTDYEWUQQH-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.58
Rot. Bonds4

About 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid

5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid (PubChem CID 117388275) has the molecular formula C12H11FO5 and a molecular weight of 254.21 g/mol. Its IUPAC name is 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
PubChem CID117388275
Molecular FormulaC12H11FO5
Molecular Weight254.21 g/mol
Exact Mass254.06
IUPAC Name5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid
SMILESCCOC(=O)C(=O)c1cc(F)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H11FO5/c1-3-18-12(17)10(14)7-4-8(11(15)16)6(2)9(13)5-7/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyZOQBRTDYEWUQQH-UHFFFAOYSA-N
XLogP1.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-[3,5-difluoro-4-(methoxymethyl)phenyl]-2-oxoacetate
CID 117398673
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetate
CID 117412159
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
3-(2-ethoxy-2-oxoacetyl)-4-methylbenzoic acid
CID 83391198
ethyl 2-(7-fluoro-3-methyl-1H-indol-5-yl)-2-oxoacetate
CID 117375415
ethyl 2-(7-fluoro-1,3-dimethylindol-5-yl)-2-oxoacetate
CID 117412158
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid (CID 117388275) is 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid is CCOC(=O)C(=O)c1cc(F)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid?
The InChIKey is ZOQBRTDYEWUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO5/c1-3-18-12(17)10(14)7-4-8(11(15)16)6(2)9(13)5-7/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid?
5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid has a molecular weight of 254.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-2-oxoacetyl)-3-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 117388275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).