ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate

C17H13F2NO4 — CID 54100658

IUPACethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(-c3c(F)cccc3F)noc2c1
InChIInChI=1S/C17H13F2NO4/c1-2-22-15(21)9-23-10-6-7-11-14(8-10)24-20-17(11)16-12(18)4-3-5-13(16)19/h3-8H,2,9H2,1H3
InChIKeyNAHDGRFXVPIMNC-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.71
Rot. Bonds5

About ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate

ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate (PubChem CID 54100658) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
PubChem CID54100658
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
SMILESCCOC(=O)COc1ccc2c(-c3c(F)cccc3F)noc2c1
InChIInChI=1S/C17H13F2NO4/c1-2-22-15(21)9-23-10-6-7-11-14(8-10)24-20-17(11)16-12(18)4-3-5-13(16)19/h3-8H,2,9H2,1H3
InChIKeyNAHDGRFXVPIMNC-UHFFFAOYSA-N
XLogP3.71
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[3-(4-chlorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
CID 14012526
2-[[3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetic acid
CID 13015739
2-[[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetamide
CID 39347761
ethyl 2-[[7-chloro-3-(2-fluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate
CID 13015713
ethyl 2-(4-acetyl-3-fluorophenoxy)acetate
CID 69405523
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
ethyl 2-[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxyacetate
CID 912979
6-ethoxy-3-methyl-1,2-benzoxazole
CID 119094129
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate (CID 54100658) is ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate is CCOC(=O)COc1ccc2c(-c3c(F)cccc3F)noc2c1.
What is the InChIKey of ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
The InChIKey is NAHDGRFXVPIMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c1-2-22-15(21)9-23-10-6-7-11-14(8-10)24-20-17(11)16-12(18)4-3-5-13(16)19/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate?
ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate has a molecular weight of 333.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2,6-difluorophenyl)-1,2-benzoxazol-6-yl]oxy]acetate is sourced from PubChem (CID 54100658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).