ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C12H14O4 — CID 753911

IUPACethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
InChIKeyFUFIYZTYLVNRFU-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.28
Rot. Bonds2

About ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate

ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 753911) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID753911
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1C)C(=O)CCC2
InChIInChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
InChIKeyFUFIYZTYLVNRFU-UHFFFAOYSA-N
XLogP2.28
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 753911) is ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1C)C(=O)CCC2.
What is the InChIKey of ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is FUFIYZTYLVNRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 222.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 753911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).