ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate

C11H11FO4 — CID 137332818

IUPACethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(F)c1O
InChIInChI=1S/C11H11FO4/c1-2-16-10(14)6-9(13)7-4-3-5-8(12)11(7)15/h3-5,15H,2,6H2,1H3
InChIKeyXLOPSZYLIVFHOE-UHFFFAOYSA-N
MW226.20 g/mol
LogP1.67
Rot. Bonds4

About ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate

ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate (PubChem CID 137332818) has the molecular formula C11H11FO4 and a molecular weight of 226.20 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
PubChem CID137332818
Molecular FormulaC11H11FO4
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Nameethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cccc(F)c1O
InChIInChI=1S/C11H11FO4/c1-2-16-10(14)6-9(13)7-4-3-5-8(12)11(7)15/h3-5,15H,2,6H2,1H3
InChIKeyXLOPSZYLIVFHOE-UHFFFAOYSA-N
XLogP1.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-oxopropanoate
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ethyl 3-(2-fluorobenzene-5-id-1-yl)-3-oxopropanoate;yttrium(3+)
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ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
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ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
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CID 158628580

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate (CID 137332818) is ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1cccc(F)c1O.
What is the InChIKey of ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate?
The InChIKey is XLOPSZYLIVFHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4/c1-2-16-10(14)6-9(13)7-4-3-5-8(12)11(7)15/h3-5,15H,2,6H2,1H3.
What are the key properties of ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate?
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate has a molecular weight of 226.20 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 137332818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).