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

C14H16O4 — CID 65293465

IUPAC5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCOCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H16O4/c1-2-3-6-17-9-10-4-5-12-11(7-10)8-13(18-12)14(15)16/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16)
InChIKeyKVBMCIMSYDQUDB-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.45
Rot. Bonds6

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

5-(butoxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 65293465) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID65293465
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCCCCOCc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H16O4/c1-2-3-6-17-9-10-4-5-12-11(7-10)8-13(18-12)14(15)16/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16)
InChIKeyKVBMCIMSYDQUDB-UHFFFAOYSA-N
XLogP3.45
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.45
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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Related Compounds

5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-(2-cyclobutylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 106199383
5-(2-thiophen-2-ylethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293795
3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide
CID 44655948
5-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 107753157
5-[(methoxyamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103254337
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid (CID 65293465) is 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid is CCCCOCc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is KVBMCIMSYDQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-6-17-9-10-4-5-12-11(7-10)8-13(18-12)14(15)16/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16).
What are the key properties of 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid?
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 65293465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).