3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid

C11H10O5 — CID 16776711

IUPAC3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C11H10O5/c12-9-6-16-10-5-7(1-2-8(9)10)15-4-3-11(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyIXFAVWMFNAQEHA-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.12
Rot. Bonds4

About 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid

3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid (PubChem CID 16776711) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
PubChem CID16776711
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid
SMILESO=C(O)CCOc1ccc2c(c1)OCC2=O
InChIInChI=1S/C11H10O5/c12-9-6-16-10-5-7(1-2-8(9)10)15-4-3-11(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyIXFAVWMFNAQEHA-UHFFFAOYSA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoate
CID 43516984
6-(5-oxohexoxy)-1-benzofuran-3-one
CID 62033271
N-ethyl-3-[(3-oxo-1-benzofuran-6-yl)oxy]propanamide
CID 63094835
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
2-[(3-oxo-1-benzofuran-6-yl)oxy]acetamide
CID 60772542
6-(3,3-dimethylbutoxy)-1-benzofuran-3-one
CID 55025234
6-[2-(1,3-dioxan-2-yl)ethoxy]-1-benzofuran-3-one
CID 66474358
6-(2-oxopentoxy)-1-benzofuran-3-one
CID 62042964
6-(2-propoxyethoxy)-1-benzofuran-3-one
CID 106452922
(3S)-3-[(3-oxo-1-benzofuran-6-yl)oxy]butanoic acid
CID 103547942
6-pent-3-ynoxy-1-benzofuran-3-one
CID 104807818
6-(3-methyl-2-oxobutoxy)-1-benzofuran-3-one
CID 79395503

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid?
The IUPAC name of 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid (CID 16776711) is 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid is O=C(O)CCOc1ccc2c(c1)OCC2=O.
What is the InChIKey of 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid?
The InChIKey is IXFAVWMFNAQEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c12-9-6-16-10-5-7(1-2-8(9)10)15-4-3-11(13)14/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid?
3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1-benzofuran-6-yl)oxy]propanoic acid is sourced from PubChem (CID 16776711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).