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

C25H27N3O7 — CID 91305588

IUPAC3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12.Cc1oc2c(O)cccc2c1CCO
InChIInChI=1S/C14H15N3O4.C11H12O3/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2;1-7-8(5-6-12)9-3-2-4-10(13)11(9)14-7/h3-5H,6-8H2,1-2H3;2-4,12-13H,5-6H2,1H3
InChIKeyCLJMABRFEUOWSR-UHFFFAOYSA-N
MW481.51 g/mol
LogP5.13
Rot. Bonds8

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

3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (PubChem CID 91305588) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
PubChem CID91305588
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
SMILESCOC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12.Cc1oc2c(O)cccc2c1CCO
InChIInChI=1S/C14H15N3O4.C11H12O3/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2;1-7-8(5-6-12)9-3-2-4-10(13)11(9)14-7/h3-5H,6-8H2,1-2H3;2-4,12-13H,5-6H2,1H3
InChIKeyCLJMABRFEUOWSR-UHFFFAOYSA-N
XLogP5.13
TPSA151.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 20708432
actinium;[7-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-yl]methylazanide
CID 20708391
methyl 2-[[3-(2-hydroxyethyl)-2-[(E)-prop-1-enyl]-1-benzofuran-7-yl]oxy]acetate
CID 11266259
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-(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
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
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
3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-ol;7-methoxy-2-methyl-1-benzofuran-3-one;3-(7-methoxy-2-methyl-1-benzofuran-3-yl)propan-1-ol;7-methoxy-2-methyl-3-prop-2-enyl-1-benzofuran;methyl 2-[(3-butyl-2-methyl-1-benzofuran-7-yl)oxy]acetate;methyl 2-[[3-(3-hydroxypropyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate;methyl 2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetate;2-[[2-methyl-3-(3-methylsulfanylpropyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 159699992
2-[[3-(2-benzhydrylsulfanylethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate
CID 18351565

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The IUPAC name of 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate (CID 91305588) is 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The canonical SMILES for 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is COC(=O)COc1cccc2c(CCN=[N+]=[N-])c(C)oc12.Cc1oc2c(O)cccc2c1CCO.
What is the InChIKey of 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
The InChIKey is CLJMABRFEUOWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4.C11H12O3/c1-9-10(6-7-16-17-15)11-4-3-5-12(14(11)21-9)20-8-13(18)19-2;1-7-8(5-6-12)9-3-2-4-10(13)11(9)14-7/h3-5H,6-8H2,1-2H3;2-4,12-13H,5-6H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate?
3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate has a molecular weight of 481.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-methyl-1-benzofuran-7-ol;methyl 2-[[3-(2-azidoethyl)-2-methyl-1-benzofuran-7-yl]oxy]acetate is sourced from PubChem (CID 91305588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).