4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid

C13H14O4 — CID 68714524

IUPAC4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOC(C)c1cccc2oc(C(=O)O)c(C)c12
InChIInChI=1S/C13H14O4/c1-7-11-9(8(2)16-3)5-4-6-10(11)17-12(7)13(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyRPMQSWFYPAQUMJ-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.15
Rot. Bonds3

About 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid

4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 68714524) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID68714524
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCOC(C)c1cccc2oc(C(=O)O)c(C)c12
InChIInChI=1S/C13H14O4/c1-7-11-9(8(2)16-3)5-4-6-10(11)17-12(7)13(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyRPMQSWFYPAQUMJ-UHFFFAOYSA-N
XLogP3.15
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid (CID 68714524) is 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid is COC(C)c1cccc2oc(C(=O)O)c(C)c12.
What is the InChIKey of 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is RPMQSWFYPAQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-7-11-9(8(2)16-3)5-4-6-10(11)17-12(7)13(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid?
4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxyethyl)-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 68714524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).