methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate

C13H17BrO4 — CID 79624738

IUPACmethyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1CO
InChIInChI=1S/C13H17BrO4/c1-13(2,12(16)17-3)8-18-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3
InChIKeyUKFSHWZMTOBVSH-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate (PubChem CID 79624738) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
PubChem CID79624738
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Namemethyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Br)cc1CO
InChIInChI=1S/C13H17BrO4/c1-13(2,12(16)17-3)8-18-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3
InChIKeyUKFSHWZMTOBVSH-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620781
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620900
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787
methyl 3-[2-(aminomethyl)-4-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79628909
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
CID 43083056
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate (CID 79624738) is methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(Br)cc1CO.
What is the InChIKey of methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate?
The InChIKey is UKFSHWZMTOBVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-13(2,12(16)17-3)8-18-11-5-4-10(14)6-9(11)7-15/h4-6,15H,7-8H2,1-3H3.
What are the key properties of methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate has a molecular weight of 317.18 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).