5-butoxy-1-benzofuran-2-carboxylic acid

C13H14O4 — CID 67998736

IUPAC5-butoxy-1-benzofuran-2-carboxylic acid
SMILESCCCCOc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H14O4/c1-2-3-6-16-10-4-5-11-9(7-10)8-12(17-11)13(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyLUZMZHSCNMZGBA-UHFFFAOYSA-N
MW234.25 g/mol
LogP3.31
Rot. Bonds5

About 5-butoxy-1-benzofuran-2-carboxylic acid

5-butoxy-1-benzofuran-2-carboxylic acid (PubChem CID 67998736) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-butoxy-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-butoxy-1-benzofuran-2-carboxylic acid
PubChem CID67998736
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name5-butoxy-1-benzofuran-2-carboxylic acid
SMILESCCCCOc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C13H14O4/c1-2-3-6-16-10-4-5-11-9(7-10)8-12(17-11)13(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
InChIKeyLUZMZHSCNMZGBA-UHFFFAOYSA-N
XLogP3.31
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 53.31
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-(4-nonoxyphenyl)-1-benzofuran-2-carboxylic acid
CID 70101078
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
2-methyl-1-[5-[3-(sulfanylamino)propoxy]-1-benzofuran-2-yl]propan-1-one
CID 167256709
5-(pentylsulfinylmethyl)-1-benzofuran-2-carboxylic acid
CID 107753157
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
ethyl 5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxylate
CID 18668888
5-bromo-N-(4-pentoxyphenyl)-1-benzofuran-2-carboxamide
CID 19225305
1-[5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]ethanone
CID 90083469

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-butoxy-1-benzofuran-2-carboxylic acid (CID 67998736) is 5-butoxy-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-butoxy-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-butoxy-1-benzofuran-2-carboxylic acid is CCCCOc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-butoxy-1-benzofuran-2-carboxylic acid?
The InChIKey is LUZMZHSCNMZGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-3-6-16-10-4-5-11-9(7-10)8-12(17-11)13(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 5-butoxy-1-benzofuran-2-carboxylic acid?
5-butoxy-1-benzofuran-2-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 67998736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).