3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran

C19H19N3O3 — CID 58047188

IUPAC3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran
SMILESCCOc1ccc(OCc2ccc3c(C(C)N=[N+]=[N-])coc3c2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-23-15-5-7-16(8-6-15)24-11-14-4-9-17-18(13(2)21-22-20)12-25-19(17)10-14/h4-10,12-13H,3,11H2,1-2H3
InChIKeyQXXLCUCXOZJRCL-UHFFFAOYSA-N
MW337.38 g/mol
LogP5.78
Rot. Bonds7

About 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran

3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran (PubChem CID 58047188) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran.

Molecular Properties

Compound Name3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran
PubChem CID58047188
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran
SMILESCCOc1ccc(OCc2ccc3c(C(C)N=[N+]=[N-])coc3c2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-23-15-5-7-16(8-6-15)24-11-14-4-9-17-18(13(2)21-22-20)12-25-19(17)10-14/h4-10,12-13H,3,11H2,1-2H3
InChIKeyQXXLCUCXOZJRCL-UHFFFAOYSA-N
XLogP5.78
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-3-yl]propanoic acid
CID 58047621
N-[1-[6-[(4-ethylsulfanylphenyl)methoxy]-1-benzofuran-3-yl]ethyl]acetamide
CID 58047674
5-[2-[2-(1-azidoethyl)-1-benzofuran-6-yl]ethyl]-2-ethoxypyridine
CID 58047564
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
CID 89094377
CID 89094377
[4-[(4-ethoxyphenoxy)methyl]phenyl]methanamine
CID 16787344
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465
tert-butyl-[1-[6-[(4-ethoxyphenoxy)methyl]-1-benzofuran-2-yl]ethyl]carbamic acid
CID 67015833
4-[(4-ethoxyphenoxy)methyl]-N'-hydroxybenzenecarboximidamide
CID 24690580
1-ethoxy-4-[(4-ethoxyphenyl)methoxymethyl]benzene
CID 123874930
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
N-[1-[6-[(4-ethoxyphenyl)methoxy]-1-benzofuran-2-yl]ethyl]acetamide
CID 58047353

Frequently Asked Questions

What is the IUPAC name of 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran?
The IUPAC name of 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran (CID 58047188) is 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran.
What is the SMILES notation for 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran?
The canonical SMILES for 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran is CCOc1ccc(OCc2ccc3c(C(C)N=[N+]=[N-])coc3c2)cc1.
What is the InChIKey of 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran?
The InChIKey is QXXLCUCXOZJRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-23-15-5-7-16(8-6-15)24-11-14-4-9-17-18(13(2)21-22-20)12-25-19(17)10-14/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran?
3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran has a molecular weight of 337.38 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidoethyl)-6-[(4-ethoxyphenoxy)methyl]-1-benzofuran is sourced from PubChem (CID 58047188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).