ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate

C11H12BrFO4 — CID 117492085

IUPACethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(Br)c1F
InChIInChI=1S/C11H12BrFO4/c1-3-17-11(15)10(14)7-4-6(16-2)5-8(12)9(7)13/h4-5,10,14H,3H2,1-2H3
InChIKeyYYFDXQVBPXCZFK-UHFFFAOYSA-N
MW307.12 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate

ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate (PubChem CID 117492085) has the molecular formula C11H12BrFO4 and a molecular weight of 307.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
PubChem CID117492085
Molecular FormulaC11H12BrFO4
Molecular Weight307.12 g/mol
Exact Mass305.99
IUPAC Nameethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(OC)cc(Br)c1F
InChIInChI=1S/C11H12BrFO4/c1-3-17-11(15)10(14)7-4-6(16-2)5-8(12)9(7)13/h4-5,10,14H,3H2,1-2H3
InChIKeyYYFDXQVBPXCZFK-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-[3-(difluoromethyl)-2-hydroxy-5-methoxyphenyl]-2-hydroxyacetate
CID 117442001
ethyl 2-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117493187
ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(5-bromo-4-methoxy-2-methylphenyl)-2-hydroxyacetate
CID 117487986
methyl 2-(5-bromo-2,4-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117495752
ethyl 2-(3-fluoro-2-methoxy-4-methylphenyl)-2-hydroxyacetate
CID 117357394
ethyl 2-(2,4-difluoro-5-methoxyphenyl)-2-hydroxyacetate
CID 117367194
ethyl 2-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)-2-hydroxyacetate
CID 117443299
ethyl 2-(3-bromo-4-fluoro-2-methoxyphenyl)-2-hydroxyacetate
CID 117492087
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate (CID 117492085) is ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(OC)cc(Br)c1F.
What is the InChIKey of ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate?
The InChIKey is YYFDXQVBPXCZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO4/c1-3-17-11(15)10(14)7-4-6(16-2)5-8(12)9(7)13/h4-5,10,14H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate?
ethyl 2-(3-bromo-2-fluoro-5-methoxyphenyl)-2-hydroxyacetate has a molecular weight of 307.12 g/mol, XLogP of 2.19, 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-fluoro-5-methoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117492085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).