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

C17H21BrFNO5 — CID 155414481

IUPACethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OCC
InChIInChI=1S/C17H21BrFNO5/c1-3-5-6-23-15-9-25-20-17(15)11-7-12(18)13(19)8-14(11)24-10-16(21)22-4-2/h7-8,15H,3-6,9-10H2,1-2H3
InChIKeyJDEUPLCPBDSYPL-UHFFFAOYSA-N
MW418.26 g/mol
LogP3.45
Rot. Bonds9

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

ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (PubChem CID 155414481) has the molecular formula C17H21BrFNO5 and a molecular weight of 418.26 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
PubChem CID155414481
Molecular FormulaC17H21BrFNO5
Molecular Weight418.26 g/mol
Exact Mass417.06
IUPAC Nameethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCCCOC1CON=C1c1cc(Br)c(F)cc1OCC(=O)OCC
InChIInChI=1S/C17H21BrFNO5/c1-3-5-6-23-15-9-25-20-17(15)11-7-12(18)13(19)8-14(11)24-10-16(21)22-4-2/h7-8,15H,3-6,9-10H2,1-2H3
InChIKeyJDEUPLCPBDSYPL-UHFFFAOYSA-N
XLogP3.45
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.45
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 ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (CID 155414481) is ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The canonical SMILES for ethyl 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)OCC.
What is the InChIKey of ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The InChIKey is JDEUPLCPBDSYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFNO5/c1-3-5-6-23-15-9-25-20-17(15)11-7-12(18)13(19)8-14(11)24-10-16(21)22-4-2/h7-8,15H,3-6,9-10H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate has a molecular weight of 418.26 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-(4-butoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 155414481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).