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

C13H13BrO3 — CID 156620506

IUPACethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1c(Br)oc2ccc(C)cc12
InChIInChI=1S/C13H13BrO3/c1-3-16-12(15)7-10-9-6-8(2)4-5-11(9)17-13(10)14/h4-6H,3,7H2,1-2H3
InChIKeyYLNKHLNJFZNMBO-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.61
Rot. Bonds3

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

ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate (PubChem CID 156620506) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
PubChem CID156620506
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Nameethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1c(Br)oc2ccc(C)cc12
InChIInChI=1S/C13H13BrO3/c1-3-16-12(15)7-10-9-6-8(2)4-5-11(9)17-13(10)14/h4-6H,3,7H2,1-2H3
InChIKeyYLNKHLNJFZNMBO-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

pyridin-3-yl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620508
2-(2-bromo-5-methyl-1-benzofuran-3-yl)-1-morpholin-4-ylethanone
CID 156620519
ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate
CID 89265428
2-(2-bromo-5-ethyl-1-benzofuran-3-yl)acetamide
CID 4912381
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
ethyl 2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetate
CID 11219152
ethyl 2-[3-[(R)-ethylsulfinyl]-5-methyl-1-benzofuran-2-yl]acetate
CID 139076357
ethyl 2-(2-methyldibenzofuran-1-yl)acetate
CID 150461588
ethyl 2-(2,6-dibromo-4-chlorophenyl)acetate
CID 171033814
3-(carboxymethyl)-5-methyl-1-benzofuran-2-carboxylic acid
CID 82389848
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl 2-(5-bromo-3-ethylsulfinyl-1-benzofuran-2-yl)acetate
CID 90755134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate (CID 156620506) is ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate is CCOC(=O)Cc1c(Br)oc2ccc(C)cc12.
What is the InChIKey of ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is YLNKHLNJFZNMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-3-16-12(15)7-10-9-6-8(2)4-5-11(9)17-13(10)14/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate?
ethyl 2-(2-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-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 156620506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).