ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate

C11H12O4 — CID 11629833

IUPACethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-2-14-11(13)7-6-15-9-5-3-4-8(12)10(7)9/h6H,2-5H2,1H3
InChIKeyANGLQDXWZIXJCL-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.98
Rot. Bonds2

About ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate

ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate (PubChem CID 11629833) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
PubChem CID11629833
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1C(=O)CCC2
InChIInChI=1S/C11H12O4/c1-2-14-11(13)7-6-15-9-5-3-4-8(12)10(7)9/h6H,2-5H2,1H3
InChIKeyANGLQDXWZIXJCL-UHFFFAOYSA-N
XLogP1.98
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate (CID 11629833) is ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate is CCOC(=O)c1coc2c1C(=O)CCC2.
What is the InChIKey of ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
The InChIKey is ANGLQDXWZIXJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-2-14-11(13)7-6-15-9-5-3-4-8(12)10(7)9/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate?
ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate has a molecular weight of 208.21 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 11629833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).