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

C21H19ClO4 — CID 134147174

IUPAC3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cc(Cl)cc(OC4CCC4)c3)ccc2o1
InChIInChI=1S/C21H19ClO4/c22-16-9-14(10-19(12-16)25-17-2-1-3-17)13-4-6-20-15(8-13)11-18(26-20)5-7-21(23)24/h4,6,8-12,17H,1-3,5,7H2,(H,23,24)
InChIKeyKLEOPTWEMLEDDG-UHFFFAOYSA-N
MW370.83 g/mol
LogP5.70
Rot. Bonds6

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

3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid (PubChem CID 134147174) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
PubChem CID134147174
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cc(Cl)cc(OC4CCC4)c3)ccc2o1
InChIInChI=1S/C21H19ClO4/c22-16-9-14(10-19(12-16)25-17-2-1-3-17)13-4-6-20-15(8-13)11-18(26-20)5-7-21(23)24/h4,6,8-12,17H,1-3,5,7H2,(H,23,24)
InChIKeyKLEOPTWEMLEDDG-UHFFFAOYSA-N
XLogP5.70
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid (CID 134147174) is 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid is O=C(O)CCc1cc2cc(-c3cc(Cl)cc(OC4CCC4)c3)ccc2o1.
What is the InChIKey of 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
The InChIKey is KLEOPTWEMLEDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c22-16-9-14(10-19(12-16)25-17-2-1-3-17)13-4-6-20-15(8-13)11-18(26-20)5-7-21(23)24/h4,6,8-12,17H,1-3,5,7H2,(H,23,24).
What are the key properties of 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid?
3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid has a molecular weight of 370.83 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-5-cyclobutyloxyphenyl)-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 134147174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).