methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate

C11H13BrO4 — CID 117466749

IUPACmethyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
SMILESCCc1cc(Br)c(O)c(C(O)C(=O)OC)c1
InChIInChI=1S/C11H13BrO4/c1-3-6-4-7(9(13)8(12)5-6)10(14)11(15)16-2/h4-5,10,13-14H,3H2,1-2H3
InChIKeyUNDTVDCXIBDMMK-UHFFFAOYSA-N
MW289.12 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate

methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate (PubChem CID 117466749) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
PubChem CID117466749
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Namemethyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
SMILESCCc1cc(Br)c(O)c(C(O)C(=O)OC)c1
InChIInChI=1S/C11H13BrO4/c1-3-6-4-7(9(13)8(12)5-6)10(14)11(15)16-2/h4-5,10,13-14H,3H2,1-2H3
InChIKeyUNDTVDCXIBDMMK-UHFFFAOYSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-bromo-5-ethyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117488003
methyl 2-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117420063
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
methyl 2-(5-ethyl-2,3-difluorophenyl)-2-hydroxyacetate
CID 117332045
methyl 2-(2,5-diethylphenyl)-2-hydroxyacetate
CID 117318188
methyl 2-(5-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetate
CID 117388910
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
methyl 2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117490300
methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 117344142
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 2-(5-bromo-2,4-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117495752

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate (CID 117466749) is methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate is CCc1cc(Br)c(O)c(C(O)C(=O)OC)c1.
What is the InChIKey of methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate?
The InChIKey is UNDTVDCXIBDMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-3-6-4-7(9(13)8(12)5-6)10(14)11(15)16-2/h4-5,10,13-14H,3H2,1-2H3.
What are the key properties of methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate?
methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate has a molecular weight of 289.12 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117466749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).