4-(2-bromo-4-methoxyphenoxy)butan-2-one

C11H13BrO3 — CID 104708081

IUPAC4-(2-bromo-4-methoxyphenoxy)butan-2-one
SMILESCOc1ccc(OCCC(C)=O)c(Br)c1
InChIInChI=1S/C11H13BrO3/c1-8(13)5-6-15-11-4-3-9(14-2)7-10(11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyQVSXZNKVCFWHEI-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.82
Rot. Bonds5

About 4-(2-bromo-4-methoxyphenoxy)butan-2-one

4-(2-bromo-4-methoxyphenoxy)butan-2-one (PubChem CID 104708081) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 4-(2-bromo-4-methoxyphenoxy)butan-2-one.

Molecular Properties

Compound Name4-(2-bromo-4-methoxyphenoxy)butan-2-one
PubChem CID104708081
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name4-(2-bromo-4-methoxyphenoxy)butan-2-one
SMILESCOc1ccc(OCCC(C)=O)c(Br)c1
InChIInChI=1S/C11H13BrO3/c1-8(13)5-6-15-11-4-3-9(14-2)7-10(11)12/h3-4,7H,5-6H2,1-2H3
InChIKeyQVSXZNKVCFWHEI-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-4-methoxyphenoxy)propanehydrazide
CID 104708593
4-(2-bromo-4-fluorophenoxy)butan-2-one
CID 60666649
3-(2-bromo-4-methoxyphenoxy)-N'-hydroxypropanimidamide
CID 104707785
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623
5-methoxy-2-(3-methylbut-3-enoxy)benzoic acid
CID 114471317
2-(2-bromo-4-methoxyphenoxy)acetohydrazide
CID 3936634
butyl 2-(2-bromo-4-methoxyphenoxy)acetate
CID 113443363
2-(2-bromo-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104705269
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
2-bromo-1-(2-cyclopropylethoxy)-4-methoxybenzene
CID 104707383

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methoxyphenoxy)butan-2-one?
The IUPAC name of 4-(2-bromo-4-methoxyphenoxy)butan-2-one (CID 104708081) is 4-(2-bromo-4-methoxyphenoxy)butan-2-one.
What is the SMILES notation for 4-(2-bromo-4-methoxyphenoxy)butan-2-one?
The canonical SMILES for 4-(2-bromo-4-methoxyphenoxy)butan-2-one is COc1ccc(OCCC(C)=O)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methoxyphenoxy)butan-2-one?
The InChIKey is QVSXZNKVCFWHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8(13)5-6-15-11-4-3-9(14-2)7-10(11)12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2-bromo-4-methoxyphenoxy)butan-2-one?
4-(2-bromo-4-methoxyphenoxy)butan-2-one has a molecular weight of 273.13 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methoxyphenoxy)butan-2-one is sourced from PubChem (CID 104708081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).