3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid

C21H26O3 — CID 83951936

IUPAC3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
SMILESCCCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H26O3/c1-4-5-12-24-18-9-7-17(8-10-18)14-20(21(22)23)19-11-6-15(2)13-16(19)3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyIQNDOBMITHVKAV-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.89
Rot. Bonds8

About 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid

3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid (PubChem CID 83951936) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
PubChem CID83951936
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
SMILESCCCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2C)cc1
InChIInChI=1S/C21H26O3/c1-4-5-12-24-18-9-7-17(8-10-18)14-20(21(22)23)19-11-6-15(2)13-16(19)3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,22,23)
InChIKeyIQNDOBMITHVKAV-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.89
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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Related Compounds

2-(2,4-dimethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 83955681
4-[2-carboxy-2-(2,4-dimethylphenyl)ethyl]benzoic acid
CID 83955770
2-(2,4-dimethylphenyl)hexanoic acid
CID 69334667
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854
3-(2,4-diethoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid
CID 83952987
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
2-(2,5-dimethylphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953444
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
2-(2-methyl-4-propoxyphenyl)-3-(3-nitrophenyl)propanoic acid
CID 112721288
3-(4-ethoxyphenyl)-2-(3-methyl-4-propoxyphenyl)propanoic acid
CID 83950412
2-(4-ethoxy-2-methylphenyl)-3-(3-hydroxyphenyl)propanoic acid
CID 83956080

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid (CID 83951936) is 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid is CCCCOc1ccc(CC(C(=O)O)c2ccc(C)cc2C)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid?
The InChIKey is IQNDOBMITHVKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-12-24-18-9-7-17(8-10-18)14-20(21(22)23)19-11-6-15(2)13-16(19)3/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,22,23).
What are the key properties of 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid?
3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-2-(2,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 83951936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).