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

C15H12O3 — CID 68715631

IUPAC4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C#CC3CC3)c12
InChIInChI=1S/C15H12O3/c1-9-13-11(8-7-10-5-6-10)3-2-4-12(13)18-14(9)15(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyFMZHJQOSDRNKSP-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.20
Rot. Bonds1

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

4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 68715631) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID68715631
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C#CC3CC3)c12
InChIInChI=1S/C15H12O3/c1-9-13-11(8-7-10-5-6-10)3-2-4-12(13)18-14(9)15(16)17/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyFMZHJQOSDRNKSP-UHFFFAOYSA-N
XLogP3.20
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid (CID 68715631) is 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2cccc(C#CC3CC3)c12.
What is the InChIKey of 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is FMZHJQOSDRNKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-9-13-11(8-7-10-5-6-10)3-2-4-12(13)18-14(9)15(16)17/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid?
4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethynyl)-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 68715631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).