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

C15H17BrFNO5 — CID 155413691

IUPACethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)c(Br)cc1C1=NOCC1OCC
InChIInChI=1S/C15H17BrFNO5/c1-3-20-13-7-23-18-15(13)9-5-10(16)11(17)6-12(9)22-8-14(19)21-4-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyZTHVHSCSZOTRSN-UHFFFAOYSA-N
MW390.21 g/mol
LogP2.67
Rot. Bonds7

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

ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (PubChem CID 155413691) has the molecular formula C15H17BrFNO5 and a molecular weight of 390.21 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
PubChem CID155413691
Molecular FormulaC15H17BrFNO5
Molecular Weight390.21 g/mol
Exact Mass389.03
IUPAC Nameethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate
SMILESCCOC(=O)COc1cc(F)c(Br)cc1C1=NOCC1OCC
InChIInChI=1S/C15H17BrFNO5/c1-3-20-13-7-23-18-15(13)9-5-10(16)11(17)6-12(9)22-8-14(19)21-4-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyZTHVHSCSZOTRSN-UHFFFAOYSA-N
XLogP2.67
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate (CID 155413691) is ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is CCOC(=O)COc1cc(F)c(Br)cc1C1=NOCC1OCC.
What is the InChIKey of ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
The InChIKey is ZTHVHSCSZOTRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO5/c1-3-20-13-7-23-18-15(13)9-5-10(16)11(17)6-12(9)22-8-14(19)21-4-2/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate?
ethyl 2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate has a molecular weight of 390.21 g/mol, XLogP of 2.67, 7 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-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]acetate is sourced from PubChem (CID 155413691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).