[2-(4-bromophenyl)-2-oxoethyl] butanoate

C12H13BrO3 — CID 540242

IUPAC[2-(4-bromophenyl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-3-12(15)16-8-11(14)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyRALLTEHXOOWFSX-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.98
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] butanoate

[2-(4-bromophenyl)-2-oxoethyl] butanoate (PubChem CID 540242) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] butanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] butanoate
PubChem CID540242
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] butanoate
SMILESCCCC(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO3/c1-2-3-12(15)16-8-11(14)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyRALLTEHXOOWFSX-UHFFFAOYSA-N
XLogP2.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] butanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] butanoate (CID 540242) is [2-(4-bromophenyl)-2-oxoethyl] butanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] butanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] butanoate is CCCC(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] butanoate?
The InChIKey is RALLTEHXOOWFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-3-12(15)16-8-11(14)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] butanoate?
[2-(4-bromophenyl)-2-oxoethyl] butanoate has a molecular weight of 285.14 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] butanoate is sourced from PubChem (CID 540242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).