ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate

C11H12BrFO4 — CID 117492075

IUPACethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)c(F)cc(Br)c1O
InChIInChI=1S/C11H12BrFO4/c1-3-17-11(16)10(15)8-5(2)7(13)4-6(12)9(8)14/h4,10,14-15H,3H2,1-2H3
InChIKeyYFIGKJMNVJQZGP-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate

ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate (PubChem CID 117492075) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
PubChem CID117492075
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Nameethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1c(C)c(F)cc(Br)c1O
InChIInChI=1S/C11H12BrFO4/c1-3-17-11(16)10(15)8-5(2)7(13)4-6(12)9(8)14/h4,10,14-15H,3H2,1-2H3
InChIKeyYFIGKJMNVJQZGP-UHFFFAOYSA-N
XLogP2.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-2-hydroxyethyl)-6-bromo-4-fluoro-3-methylphenol
CID 84711152
ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117492085
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 2-(2-bromo-3-chloro-6-fluorophenyl)-2-hydroxyacetate
CID 117496369
ethyl 2-(6-bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117490283
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
CID 117388878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate (CID 117492075) is ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1c(C)c(F)cc(Br)c1O.
What is the InChIKey of ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate?
The InChIKey is YFIGKJMNVJQZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-3-17-11(16)10(15)8-5(2)7(13)4-6(12)9(8)14/h4,10,14-15H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate?
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate has a molecular weight of 307.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117492075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).