[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate

C17H23FO3 — CID 171526459

IUPAC[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)F)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H23FO3/c1-10(2)16(20)21-13-8-11(3)7-12(4)15(13)17(5,6)9-14(18)19/h7-8,10H,9H2,1-6H3
InChIKeyPLVJGLGKNIMYFM-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.03
Rot. Bonds5

About [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate

[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate (PubChem CID 171526459) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate
PubChem CID171526459
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)F)c(OC(=O)C(C)C)c1
InChIInChI=1S/C17H23FO3/c1-10(2)16(20)21-13-8-11(3)7-12(4)15(13)17(5,6)9-14(18)19/h7-8,10H,9H2,1-6H3
InChIKeyPLVJGLGKNIMYFM-UHFFFAOYSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate?
The IUPAC name of [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate (CID 171526459) is [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate.
What is the SMILES notation for [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate?
The canonical SMILES for [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate is Cc1cc(C)c(C(C)(C)CC(=O)F)c(OC(=O)C(C)C)c1.
What is the InChIKey of [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate?
The InChIKey is PLVJGLGKNIMYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-10(2)16(20)21-13-8-11(3)7-12(4)15(13)17(5,6)9-14(18)19/h7-8,10H,9H2,1-6H3.
What are the key properties of [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate?
[2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate has a molecular weight of 294.37 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-methyl-4-oxobutan-2-yl)-3,5-dimethylphenyl] 2-methylpropanoate is sourced from PubChem (CID 171526459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).