methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate

C14H15BrFNO5 — CID 155414467

IUPACmethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC
InChIInChI=1S/C14H15BrFNO5/c1-3-20-12-6-22-17-14(12)8-4-9(15)10(16)5-11(8)21-7-13(18)19-2/h4-5,12H,3,6-7H2,1-2H3
InChIKeyAEQALCSMLGHFMO-UHFFFAOYSA-N
MW376.18 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate

methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (PubChem CID 155414467) has the molecular formula C14H15BrFNO5 and a molecular weight of 376.18 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
PubChem CID155414467
Molecular FormulaC14H15BrFNO5
Molecular Weight376.18 g/mol
Exact Mass375.01
IUPAC Namemethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC
InChIInChI=1S/C14H15BrFNO5/c1-3-20-12-6-22-17-14(12)8-4-9(15)10(16)5-11(8)21-7-13(18)19-2/h4-5,12H,3,6-7H2,1-2H3
InChIKeyAEQALCSMLGHFMO-UHFFFAOYSA-N
XLogP2.28
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (CID 155414467) is methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is CCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The InChIKey is AEQALCSMLGHFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO5/c1-3-20-12-6-22-17-14(12)8-4-9(15)10(16)5-11(8)21-7-13(18)19-2/h4-5,12H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate has a molecular weight of 376.18 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 155414467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).