3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid

C21H20O4 — CID 134151115

IUPAC3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cccc(OC4CCC4)c3)ccc2o1
InChIInChI=1S/C21H20O4/c22-21(23)10-8-19-13-16-11-15(7-9-20(16)25-19)14-3-1-6-18(12-14)24-17-4-2-5-17/h1,3,6-7,9,11-13,17H,2,4-5,8,10H2,(H,22,23)
InChIKeyAIGFQVBWSVEVLF-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.05
Rot. Bonds6

About 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid

3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid (PubChem CID 134151115) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
PubChem CID134151115
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cccc(OC4CCC4)c3)ccc2o1
InChIInChI=1S/C21H20O4/c22-21(23)10-8-19-13-16-11-15(7-9-20(16)25-19)14-3-1-6-18(12-14)24-17-4-2-5-17/h1,3,6-7,9,11-13,17H,2,4-5,8,10H2,(H,22,23)
InChIKeyAIGFQVBWSVEVLF-UHFFFAOYSA-N
XLogP5.05
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid (CID 134151115) is 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid is O=C(O)CCc1cc2cc(-c3cccc(OC4CCC4)c3)ccc2o1.
What is the InChIKey of 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The InChIKey is AIGFQVBWSVEVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c22-21(23)10-8-19-13-16-11-15(7-9-20(16)25-19)14-3-1-6-18(12-14)24-17-4-2-5-17/h1,3,6-7,9,11-13,17H,2,4-5,8,10H2,(H,22,23).
What are the key properties of 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 134151115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).