ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate

C13H14O5 — CID 43516984

IUPACethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
SMILESCCOC(=O)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H14O5/c1-2-16-13(15)5-6-17-9-3-4-10-11(14)8-18-12(10)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyRAIFWRLQVUWLJD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.59
Rot. Bonds5

About ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate

ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate (PubChem CID 43516984) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
PubChem CID43516984
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
SMILESCCOC(=O)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C13H14O5/c1-2-16-13(15)5-6-17-9-3-4-10-11(14)8-18-12(10)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyRAIFWRLQVUWLJD-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
CID 16776711
N-ethyl-3-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094835
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-(2-oxopentoxy)-1-benzofuran-3-one
CID 62042964
6-(2-propoxyethoxy)-1-benzofuran-3-one
CID 106452922
ethyl 2-fluoro-2-[(3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 79357419
6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
CID 55025234
2-[(3-oxo-1-benzofuran-6-yl)oxy]butanamide
CID 63095013
6-pent-3-ynoxy-1-benzofuran-3-one
CID 104807818
6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
CID 79395503
ethyl 3-(4-ethyl-3,5-dimethylphenoxy)propanoate
CID 156857056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate?
The IUPAC name of ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate (CID 43516984) is ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate.
What is the SMILES notation for ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate?
The canonical SMILES for ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate is CCOC(=O)CCOc1ccc2c(c1)OCC2=O.
What is the InChIKey of ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate?
The InChIKey is RAIFWRLQVUWLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-16-13(15)5-6-17-9-3-4-10-11(14)8-18-12(10)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate?
ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate has a molecular weight of 250.25 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate is sourced from PubChem (CID 43516984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).