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

C22H22O4 — CID 134139171

IUPAC3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESCc1cc(OC2CCC2)cc(-c2ccc3oc(CCC(=O)O)cc3c2)c1
InChIInChI=1S/C22H22O4/c1-14-9-16(12-20(10-14)25-18-3-2-4-18)15-5-7-21-17(11-15)13-19(26-21)6-8-22(23)24/h5,7,9-13,18H,2-4,6,8H2,1H3,(H,23,24)
InChIKeyONECIFACQAJVRO-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.36
Rot. Bonds6

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

3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid (PubChem CID 134139171) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid
PubChem CID134139171
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid
SMILESCc1cc(OC2CCC2)cc(-c2ccc3oc(CCC(=O)O)cc3c2)c1
InChIInChI=1S/C22H22O4/c1-14-9-16(12-20(10-14)25-18-3-2-4-18)15-5-7-21-17(11-15)13-19(26-21)6-8-22(23)24/h5,7,9-13,18H,2-4,6,8H2,1H3,(H,23,24)
InChIKeyONECIFACQAJVRO-UHFFFAOYSA-N
XLogP5.36
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid (CID 134139171) is 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid is Cc1cc(OC2CCC2)cc(-c2ccc3oc(CCC(=O)O)cc3c2)c1.
What is the InChIKey of 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid?
The InChIKey is ONECIFACQAJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-14-9-16(12-20(10-14)25-18-3-2-4-18)15-5-7-21-17(11-15)13-19(26-21)6-8-22(23)24/h5,7,9-13,18H,2-4,6,8H2,1H3,(H,23,24).
What are the key properties of 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid?
3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid has a molecular weight of 350.41 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-cyclobutyloxy-5-methylphenyl)-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 134139171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).