ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate

C13H13BrO3 — CID 162195256

IUPACethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1coc2cc(Br)c(C)cc12
InChIInChI=1S/C13H13BrO3/c1-3-16-13(15)5-9-7-17-12-6-11(14)8(2)4-10(9)12/h4,6-7H,3,5H2,1-2H3
InChIKeyPAXPCLWAHVHAHN-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.61
Rot. Bonds3

About ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate

ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate (PubChem CID 162195256) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
PubChem CID162195256
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1coc2cc(Br)c(C)cc12
InChIInChI=1S/C13H13BrO3/c1-3-16-13(15)5-9-7-17-12-6-11(14)8(2)4-10(9)12/h4,6-7H,3,5H2,1-2H3
InChIKeyPAXPCLWAHVHAHN-UHFFFAOYSA-N
XLogP3.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
CID 161350114
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
ethyl 2-(6-chloro-1-benzofuran-3-yl)acetate
CID 12936152
ethyl 2-[6-(benzhydrylideneamino)-5-methyl-1-benzofuran-3-yl]acetate
CID 162195258
ethyl 2-(6-bromo-5-methyl-1H-indol-3-yl)acetate
CID 137332505
ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
(2-bromo-4-cyano-6-ethoxyphenyl) 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 18274010
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251818
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7252001
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate (CID 162195256) is ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate is CCOC(=O)Cc1coc2cc(Br)c(C)cc12.
What is the InChIKey of ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is PAXPCLWAHVHAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-16-13(15)5-9-7-17-12-6-11(14)8(2)4-10(9)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate?
ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 297.15 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 162195256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).