3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid

C22H28O4 — CID 22685773

IUPAC3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
SMILESCCCCCCOc1cc(OC)ccc1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H28O4/c1-3-4-5-9-14-26-21-16-19(25-2)13-12-18(21)15-20(22(23)24)17-10-7-6-8-11-17/h6-8,10-13,16,20H,3-5,9,14-15H2,1-2H3,(H,23,24)
InChIKeySSJUAGGYDLKGPY-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.07
Rot. Bonds11

About 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid

3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid (PubChem CID 22685773) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
PubChem CID22685773
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid
SMILESCCCCCCOc1cc(OC)ccc1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C22H28O4/c1-3-4-5-9-14-26-21-16-19(25-2)13-12-18(21)15-20(22(23)24)17-10-7-6-8-11-17/h6-8,10-13,16,20H,3-5,9,14-15H2,1-2H3,(H,23,24)
InChIKeySSJUAGGYDLKGPY-UHFFFAOYSA-N
XLogP5.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-methoxy-2-(2-phenylethoxy)phenyl]-2-phenylpropanoic acid
CID 22683722
3-[4-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2-phenylpropanoic acid
CID 20993535
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503
2-(4-methoxyphenyl)-3-[4-methoxy-2-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 22682509
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
(2-docosoxy-4-methoxyphenyl)methanol
CID 53257210
3-(2-butoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83954502
3-(2,4-dimethoxyphenyl)-2-(4-propan-2-ylphenyl)propanoic acid
CID 82141810
3-(2,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955617
3-(2-butoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83954499
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid (CID 22685773) is 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid is CCCCCCOc1cc(OC)ccc1CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid?
The InChIKey is SSJUAGGYDLKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-3-4-5-9-14-26-21-16-19(25-2)13-12-18(21)15-20(22(23)24)17-10-7-6-8-11-17/h6-8,10-13,16,20H,3-5,9,14-15H2,1-2H3,(H,23,24).
What are the key properties of 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid?
3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid has a molecular weight of 356.46 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexoxy-4-methoxyphenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 22685773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).