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

C16H19BrFNO5 — CID 155414182

IUPACmethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC
InChIInChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-24-19-16(14)10-6-11(17)12(18)7-13(10)23-9-15(20)21-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyDJJUDSHIUGCALF-UHFFFAOYSA-N
MW404.23 g/mol
LogP3.06
Rot. Bonds8

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

methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (PubChem CID 155414182) has the molecular formula C16H19BrFNO5 and a molecular weight of 404.23 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
PubChem CID155414182
Molecular FormulaC16H19BrFNO5
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Namemethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC
InChIInChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-24-19-16(14)10-6-11(17)12(18)7-13(10)23-9-15(20)21-2/h6-7,14H,3-5,8-9H2,1-2H3
InChIKeyDJJUDSHIUGCALF-UHFFFAOYSA-N
XLogP3.06
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 53.06
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 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (CID 155414182) is methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is CCCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The InChIKey is DJJUDSHIUGCALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO5/c1-3-4-5-22-14-8-24-19-16(14)10-6-11(17)12(18)7-13(10)23-9-15(20)21-2/h6-7,14H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
methyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate has a molecular weight of 404.23 g/mol, XLogP of 3.06, 8 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-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 155414182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).