3-(4-hexoxyphenyl)-3-phenylpropanoic acid

C21H26O3 — CID 16738221

IUPAC3-(4-hexoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-4-8-15-24-19-13-11-18(12-14-19)20(16-21(22)23)17-9-6-5-7-10-17/h5-7,9-14,20H,2-4,8,15-16H2,1H3,(H,22,23)
InChIKeyUWMJXIBMHISJML-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.25
Rot. Bonds10

About 3-(4-hexoxyphenyl)-3-phenylpropanoic acid

3-(4-hexoxyphenyl)-3-phenylpropanoic acid (PubChem CID 16738221) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(4-hexoxyphenyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-hexoxyphenyl)-3-phenylpropanoic acid
PubChem CID16738221
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-(4-hexoxyphenyl)-3-phenylpropanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-4-8-15-24-19-13-11-18(12-14-19)20(16-21(22)23)17-9-6-5-7-10-17/h5-7,9-14,20H,2-4,8,15-16H2,1H3,(H,22,23)
InChIKeyUWMJXIBMHISJML-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hexoxyphenyl)-3-phenylpropanoic acid?
The IUPAC name of 3-(4-hexoxyphenyl)-3-phenylpropanoic acid (CID 16738221) is 3-(4-hexoxyphenyl)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(4-hexoxyphenyl)-3-phenylpropanoic acid?
The canonical SMILES for 3-(4-hexoxyphenyl)-3-phenylpropanoic acid is CCCCCCOc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-(4-hexoxyphenyl)-3-phenylpropanoic acid?
The InChIKey is UWMJXIBMHISJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-4-8-15-24-19-13-11-18(12-14-19)20(16-21(22)23)17-9-6-5-7-10-17/h5-7,9-14,20H,2-4,8,15-16H2,1H3,(H,22,23).
What are the key properties of 3-(4-hexoxyphenyl)-3-phenylpropanoic acid?
3-(4-hexoxyphenyl)-3-phenylpropanoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyphenyl)-3-phenylpropanoic acid is sourced from PubChem (CID 16738221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).