methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

C14H15N3O4 — CID 20708432

IUPACmethyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12
InChIInChI=1S/C14H15N3O4/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2/h3-5H,6-8H2,1-2H3
InChIKeyIJBHULQILWEFQB-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate

methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (PubChem CID 20708432) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
PubChem CID20708432
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12
InChIInChI=1S/C14H15N3O4/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2/h3-5H,6-8H2,1-2H3
InChIKeyIJBHULQILWEFQB-UHFFFAOYSA-N
XLogP3.15
TPSA97.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91305588
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[3-(methanesulfonamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 91562799
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
methyl 2-(2-methyl-7-phosphanyloxy-1-benzofuran-3-yl)acetate
CID 20708429
2-[[3-(acetamidomethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351746
actinium;[7-(2-methoxy-2-oxoethoxy)-2-propan-2-yl-1-benzofuran-3-yl]methylazanide
CID 20708348
methyl 2-[1-(2-azidoethyl)indol-4-yl]oxyacetate
CID 20708400
2-[[3-[2-(benzenesulfonamido)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351711
2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid;methyl 2-[[2-(hydroxymethyl)-3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetate
CID 54205343
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565
2-[[3-[2-(2,2-diphenylethylsulfonylamino)ethyl]-2-methyl-1-benzofuran-7-yl]oxy]acetic acid
CID 15908545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (CID 20708432) is methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12.
What is the InChIKey of methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is IJBHULQILWEFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2/h3-5H,6-8H2,1-2H3.
What are the key properties of methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 289.29 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 20708432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).