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

C13H13IO3 — CID 161350114

IUPACethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1coc2cc(C)c(I)cc12
InChIInChI=1S/C13H13IO3/c1-3-16-13(15)5-9-7-17-12-4-8(2)11(14)6-10(9)12/h4,6-7H,3,5H2,1-2H3
InChIKeyMDBYZVOZUKXUHC-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.45
Rot. Bonds3

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

ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate (PubChem CID 161350114) has the molecular formula C13H13IO3 and a molecular weight of 344.15 g/mol. Its IUPAC name is ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
PubChem CID161350114
Molecular FormulaC13H13IO3
Molecular Weight344.15 g/mol
Exact Mass343.99
IUPAC Nameethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1coc2cc(C)c(I)cc12
InChIInChI=1S/C13H13IO3/c1-3-16-13(15)5-9-7-17-12-4-8(2)11(14)6-10(9)12/h4,6-7H,3,5H2,1-2H3
InChIKeyMDBYZVOZUKXUHC-UHFFFAOYSA-N
XLogP3.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(6-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 162195256
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-(3-iodo-4-methylphenyl)acetate
CID 134638159
[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
ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670
[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
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7755818
ethyl 2-(6-phenylmethoxy-1-benzofuran-3-yl)acetate
CID 91423659
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46624282

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate (CID 161350114) is ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate is CCOC(=O)Cc1coc2cc(C)c(I)cc12.
What is the InChIKey of ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is MDBYZVOZUKXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IO3/c1-3-16-13(15)5-9-7-17-12-4-8(2)11(14)6-10(9)12/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate?
ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 344.15 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-6-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 161350114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).