ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate

C15H19FO4 — CID 107659444

IUPACethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1cccc(C)c1F
InChIInChI=1S/C15H19FO4/c1-5-19-14(18)15(3,4)12(17)9-20-11-8-6-7-10(2)13(11)16/h6-8H,5,9H2,1-4H3
InChIKeyXSJRRIFHWSZOMN-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate

ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate (PubChem CID 107659444) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
PubChem CID107659444
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Nameethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)COc1cccc(C)c1F
InChIInChI=1S/C15H19FO4/c1-5-19-14(18)15(3,4)12(17)9-20-11-8-6-7-10(2)13(11)16/h6-8H,5,9H2,1-4H3
InChIKeyXSJRRIFHWSZOMN-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
CID 107712930
2-amino-3-(2-fluoro-3-methylphenoxy)-2-methylpropanoic acid
CID 107660407
ethyl 4-(4-cyano-2-fluorophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107666565
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
1-(2-ethoxyphenyl)-2-(2-fluoro-3-methylphenoxy)ethanone
CID 107659470
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
CID 91699086
methyl 4-(2,6-dimethylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 112752330
methyl 3-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propylamino)propanoate
CID 107660489
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate (CID 107659444) is ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)COc1cccc(C)c1F.
What is the InChIKey of ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is XSJRRIFHWSZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-5-19-14(18)15(3,4)12(17)9-20-11-8-6-7-10(2)13(11)16/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate?
ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 282.31 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 107659444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).