ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate

C15H19FO3 — CID 62388777

IUPACethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)ccc1C)C(C)C
InChIInChI=1S/C15H19FO3/c1-5-19-15(18)13(9(2)3)14(17)12-8-11(16)7-6-10(12)4/h6-9,13H,5H2,1-4H3
InChIKeyOHWSBRUIJVZBFJ-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.15
Rot. Bonds5

About ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate

ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate (PubChem CID 62388777) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
PubChem CID62388777
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Nameethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)ccc1C)C(C)C
InChIInChI=1S/C15H19FO3/c1-5-19-15(18)13(9(2)3)14(17)12-8-11(16)7-6-10(12)4/h6-9,13H,5H2,1-4H3
InChIKeyOHWSBRUIJVZBFJ-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 2-(3-chloro-2-fluorobenzoyl)-3-methylbutanoate
CID 64717393
ethyl 4-(2-chloro-4-fluorophenyl)-3-oxo-2-propan-2-ylbutanoate
CID 63037743
ethyl 2-(2-methoxy-4-methylbenzoyl)-3-methylbutanoate
CID 106792938
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate
CID 107923904
5-amino-1-(5-fluoro-2-methylphenyl)hexan-1-one
CID 116610017
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
1-(5-fluoro-2-methylphenyl)-2-propoxyethanone
CID 62791964
ethyl 2-[ethyl-(5-fluoro-2-methylbenzoyl)amino]acetate
CID 61073584
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
ethyl 5-fluoro-2-propan-2-yloxybenzoate
CID 82551429

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate (CID 62388777) is ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate is CCOC(=O)C(C(=O)c1cc(F)ccc1C)C(C)C.
What is the InChIKey of ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate?
The InChIKey is OHWSBRUIJVZBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-5-19-15(18)13(9(2)3)14(17)12-8-11(16)7-6-10(12)4/h6-9,13H,5H2,1-4H3.
What are the key properties of ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate?
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate has a molecular weight of 266.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate is sourced from PubChem (CID 62388777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).