methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate

C15H21BrO3 — CID 113302849

IUPACmethyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H21BrO3/c1-10(2)12-8-11(16)6-7-13(12)19-9-15(3,4)14(17)18-5/h6-8,10H,9H2,1-5H3
InChIKeyQCHRQSRFFFNBEB-UHFFFAOYSA-N
MW329.23 g/mol
LogP4.15
Rot. Bonds5

About methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate

methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate (PubChem CID 113302849) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
PubChem CID113302849
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Namemethyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C15H21BrO3/c1-10(2)12-8-11(16)6-7-13(12)19-9-15(3,4)14(17)18-5/h6-8,10H,9H2,1-5H3
InChIKeyQCHRQSRFFFNBEB-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
CID 79624639
4-bromo-1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 115401745
methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620781
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79628918
methyl (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171241793
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 17188857
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-(4-bromo-2-propan-2-ylphenoxy)acetohydrazide
CID 17189105
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 115401934
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate (CID 113302849) is methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(Br)cc1C(C)C.
What is the InChIKey of methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate?
The InChIKey is QCHRQSRFFFNBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10(2)12-8-11(16)6-7-13(12)19-9-15(3,4)14(17)18-5/h6-8,10H,9H2,1-5H3.
What are the key properties of methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate?
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate has a molecular weight of 329.23 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 113302849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).