5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid

C16H18O4 — CID 106199383

IUPAC5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(COCCC3CCC3)ccc2o1
InChIInChI=1S/C16H18O4/c17-16(18)15-9-13-8-12(4-5-14(13)20-15)10-19-7-6-11-2-1-3-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)
InChIKeyAOOQFNDASPBFIG-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.84
Rot. Bonds6

About 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid

5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 106199383) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID106199383
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(COCCC3CCC3)ccc2o1
InChIInChI=1S/C16H18O4/c17-16(18)15-9-13-8-12(4-5-14(13)20-15)10-19-7-6-11-2-1-3-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18)
InChIKeyAOOQFNDASPBFIG-UHFFFAOYSA-N
XLogP3.84
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid (CID 106199383) is 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(COCCC3CCC3)ccc2o1.
What is the InChIKey of 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AOOQFNDASPBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c17-16(18)15-9-13-8-12(4-5-14(13)20-15)10-19-7-6-11-2-1-3-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,17,18).
What are the key properties of 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid?
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 106199383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).