ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate

C12H15BrO4 — CID 117487989

IUPACethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)ccc(Br)c1OC
InChIInChI=1S/C12H15BrO4/c1-4-17-12(15)10(14)9-7(2)5-6-8(13)11(9)16-3/h5-6,10,14H,4H2,1-3H3
InChIKeyBNNRRWDVKQIDNA-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.36
Rot. Bonds4

About ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate

ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate (PubChem CID 117487989) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
PubChem CID117487989
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Nameethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)ccc(Br)c1OC
InChIInChI=1S/C12H15BrO4/c1-4-17-12(15)10(14)9-7(2)5-6-8(13)11(9)16-3/h5-6,10,14H,4H2,1-3H3
InChIKeyBNNRRWDVKQIDNA-UHFFFAOYSA-N
XLogP2.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-methoxy-6-methylphenyl)ethanol
CID 84704881
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
2-(3-bromo-2-methoxy-6-methylphenyl)propan-1-ol
CID 117401024
ethyl 2-(3,6-difluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117367210
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986
ethyl 2-[2-bromo-6-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117487970
ethyl 2-(3-fluoro-2,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117398829
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
methyl 2-(6-bromo-2,3-dimethylphenyl)-2-hydroxyacetate
CID 117434935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate (CID 117487989) is ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)ccc(Br)c1OC.
What is the InChIKey of ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate?
The InChIKey is BNNRRWDVKQIDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-4-17-12(15)10(14)9-7(2)5-6-8(13)11(9)16-3/h5-6,10,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate?
ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate has a molecular weight of 303.15 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2-methoxy-6-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117487989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).