ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate

C15H18BrFO3 — CID 167505806

IUPACethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(C)C(=O)CBr)c1F
InChIInChI=1S/C15H18BrFO3/c1-3-20-14(19)8-7-11-5-4-6-12(15(11)17)10(2)13(18)9-16/h4-6,10H,3,7-9H2,1-2H3
InChIKeyWDDHZFLYOAASQI-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.39
Rot. Bonds7

About ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate

ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate (PubChem CID 167505806) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate
PubChem CID167505806
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Nameethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(C(C)C(=O)CBr)c1F
InChIInChI=1S/C15H18BrFO3/c1-3-20-14(19)8-7-11-5-4-6-12(15(11)17)10(2)13(18)9-16/h4-6,10H,3,7-9H2,1-2H3
InChIKeyWDDHZFLYOAASQI-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate (CID 167505806) is ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate is CCOC(=O)CCc1cccc(C(C)C(=O)CBr)c1F.
What is the InChIKey of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate?
The InChIKey is WDDHZFLYOAASQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-3-20-14(19)8-7-11-5-4-6-12(15(11)17)10(2)13(18)9-16/h4-6,10H,3,7-9H2,1-2H3.
What are the key properties of ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate?
ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate has a molecular weight of 345.21 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-bromo-3-oxobutan-2-yl)-2-fluorophenyl]propanoate is sourced from PubChem (CID 167505806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).