methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate

C10H9BrF2O4 — CID 117495753

IUPACmethyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)c(F)c(F)c1OC
InChIInChI=1S/C10H9BrF2O4/c1-16-9-4(8(14)10(15)17-2)3-5(11)6(12)7(9)13/h3,8,14H,1-2H3
InChIKeyGCSJXEMXXGHCDJ-UHFFFAOYSA-N
MW311.08 g/mol
LogP1.94
Rot. Bonds3

About methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate

methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate (PubChem CID 117495753) has the molecular formula C10H9BrF2O4 and a molecular weight of 311.08 g/mol. Its IUPAC name is methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate
PubChem CID117495753
Molecular FormulaC10H9BrF2O4
Molecular Weight311.08 g/mol
Exact Mass309.97
IUPAC Namemethyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)c(F)c(F)c1OC
InChIInChI=1S/C10H9BrF2O4/c1-16-9-4(8(14)10(15)17-2)3-5(11)6(12)7(9)13/h3,8,14H,1-2H3
InChIKeyGCSJXEMXXGHCDJ-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.08
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(5-bromo-2,4-difluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117495752
methyl 2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117490300
methyl 2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetate
CID 117361997
methyl 2-(3-bromo-5-ethyl-2-methoxyphenyl)-2-hydroxyacetate
CID 117488003
methyl 2-(3-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 106644466
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
methyl 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117493779
2-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-2-hydroxyacetic acid
CID 117475568
methyl 2-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117493783
methyl 2-(2-bromo-5-fluoro-3-methoxyphenyl)-2-hydroxyacetate
CID 117472843
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate (CID 117495753) is methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(Br)c(F)c(F)c1OC.
What is the InChIKey of methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate?
The InChIKey is GCSJXEMXXGHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O4/c1-16-9-4(8(14)10(15)17-2)3-5(11)6(12)7(9)13/h3,8,14H,1-2H3.
What are the key properties of methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate?
methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate has a molecular weight of 311.08 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3,4-difluoro-2-methoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117495753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).