methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate

C14H12BrFN2O4 — CID 68595628

IUPACmethyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(OCCOc2cc(F)ccc2Br)cn1
InChIInChI=1S/C14H12BrFN2O4/c1-20-14(19)11-7-18-13(8-17-11)22-5-4-21-12-6-9(16)2-3-10(12)15/h2-3,6-8H,4-5H2,1H3
InChIKeyVGFFCEDOUVXFJE-UHFFFAOYSA-N
MW371.16 g/mol
LogP2.62
Rot. Bonds6

About methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate

methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate (PubChem CID 68595628) has the molecular formula C14H12BrFN2O4 and a molecular weight of 371.16 g/mol. Its IUPAC name is methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate
PubChem CID68595628
Molecular FormulaC14H12BrFN2O4
Molecular Weight371.16 g/mol
Exact Mass370.00
IUPAC Namemethyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(OCCOc2cc(F)ccc2Br)cn1
InChIInChI=1S/C14H12BrFN2O4/c1-20-14(19)11-7-18-13(8-17-11)22-5-4-21-12-6-9(16)2-3-10(12)15/h2-3,6-8H,4-5H2,1H3
InChIKeyVGFFCEDOUVXFJE-UHFFFAOYSA-N
XLogP2.62
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate (CID 68595628) is methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate is COC(=O)c1cnc(OCCOc2cc(F)ccc2Br)cn1.
What is the InChIKey of methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate?
The InChIKey is VGFFCEDOUVXFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O4/c1-20-14(19)11-7-18-13(8-17-11)22-5-4-21-12-6-9(16)2-3-10(12)15/h2-3,6-8H,4-5H2,1H3.
What are the key properties of methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate?
methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate has a molecular weight of 371.16 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-bromo-5-fluorophenoxy)ethoxy]pyrazine-2-carboxylate is sourced from PubChem (CID 68595628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).