methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate

C12H15BrO6 — CID 171865302

IUPACmethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H15BrO6/c1-17-8-4-6(7(13)5-9(8)18-2)10(14)11(15)12(16)19-3/h4-5,10-11,14-15H,1-3H3
InChIKeyKRPQWOPQMGNIMC-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.03
Rot. Bonds5

About methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate

methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate (PubChem CID 171865302) has the molecular formula C12H15BrO6 and a molecular weight of 335.15 g/mol. Its IUPAC name is methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
PubChem CID171865302
Molecular FormulaC12H15BrO6
Molecular Weight335.15 g/mol
Exact Mass334.01
IUPAC Namemethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H15BrO6/c1-17-8-4-6(7(13)5-9(8)18-2)10(14)11(15)12(16)19-3/h4-5,10-11,14-15H,1-3H3
InChIKeyKRPQWOPQMGNIMC-UHFFFAOYSA-N
XLogP1.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
N-[3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831307
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)butane-1,4-diol
CID 83943810
methyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171865308
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 171245821
2-amino-1-(2-bromo-4,5-dimethoxyphenyl)-2-phenylethanol
CID 62720028
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate (CID 171865302) is methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate?
The InChIKey is KRPQWOPQMGNIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO6/c1-17-8-4-6(7(13)5-9(8)18-2)10(14)11(15)12(16)19-3/h4-5,10-11,14-15H,1-3H3.
What are the key properties of methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate?
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate has a molecular weight of 335.15 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171865302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).