5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid

C12H12O4 — CID 2440039

IUPAC5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCOc1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C12H12O4/c1-3-15-8-4-5-10-9(6-8)7(2)11(16-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeySYABQXBVFVPRJY-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.84
Rot. Bonds3

About 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid

5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 2440039) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID2440039
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCCOc1ccc2oc(C(=O)O)c(C)c2c1
InChIInChI=1S/C12H12O4/c1-3-15-8-4-5-10-9(6-8)7(2)11(16-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeySYABQXBVFVPRJY-UHFFFAOYSA-N
XLogP2.84
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid (CID 2440039) is 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid is CCOc1ccc2oc(C(=O)O)c(C)c2c1.
What is the InChIKey of 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is SYABQXBVFVPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-15-8-4-5-10-9(6-8)7(2)11(16-10)12(13)14/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid?
5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 220.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).