2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate

C17H22O4 — CID 86888711

IUPAC2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCCOCCOC(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C17H22O4/c1-3-4-7-19-8-9-20-17(18)11-14-12-21-16-10-13(2)5-6-15(14)16/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyLITSBYXBYXPNGU-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.64
Rot. Bonds8

About 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate

2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 86888711) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
PubChem CID86888711
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
SMILESCCCCOCCOC(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C17H22O4/c1-3-4-7-19-8-9-20-17(18)11-14-12-21-16-10-13(2)5-6-15(14)16/h5-6,10,12H,3-4,7-9,11H2,1-2H3
InChIKeyLITSBYXBYXPNGU-UHFFFAOYSA-N
XLogP3.64
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
3-(6-methyl-2-pyridinyl)propyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86911953
methyl 4-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxymethyl]benzoate
CID 2418998
[2-(tert-butylamino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872108
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872035
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525331
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
[1-oxo-1-(propylamino)propan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 46622127
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
methyl (2R,3R)-3-methyl-2-[[2-[2-(6-methyl-1-benzofuran-3-yl)acetyl]oxyacetyl]amino]pentanoate
CID 8845905
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525277

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate (CID 86888711) is 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate is CCCCOCCOC(=O)Cc1coc2cc(C)ccc12.
What is the InChIKey of 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is LITSBYXBYXPNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-4-7-19-8-9-20-17(18)11-14-12-21-16-10-13(2)5-6-15(14)16/h5-6,10,12H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate?
2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 290.36 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-(6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 86888711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).