3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid

C23H24O4S — CID 22681442

IUPAC3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCc1ccc(OCCOc2ccccc2CC(C(=O)O)c2cccs2)cc1C
InChIInChI=1S/C23H24O4S/c1-16-9-10-19(14-17(16)2)26-11-12-27-21-7-4-3-6-18(21)15-20(23(24)25)22-8-5-13-28-22/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyDSILBCLKOYTUBI-UHFFFAOYSA-N
MW396.51 g/mol
LogP5.23
Rot. Bonds9

About 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid

3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid (PubChem CID 22681442) has the molecular formula C23H24O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
PubChem CID22681442
Molecular FormulaC23H24O4S
Molecular Weight396.51 g/mol
Exact Mass396.14
IUPAC Name3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
SMILESCc1ccc(OCCOc2ccccc2CC(C(=O)O)c2cccs2)cc1C
InChIInChI=1S/C23H24O4S/c1-16-9-10-19(14-17(16)2)26-11-12-27-21-7-4-3-6-18(21)15-20(23(24)25)22-8-5-13-28-22/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,24,25)
InChIKeyDSILBCLKOYTUBI-UHFFFAOYSA-N
XLogP5.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 83954608
3-[2-[2-(dimethylamino)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20994023
3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990776
3-[3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 22687888
3-[4-methoxy-3-(2-phenoxyethoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20990244
2-(4-ethoxy-2-methylphenyl)-3-(2-ethoxyphenyl)propanoic acid
CID 83955882
3-[3-[3-(dimethylamino)propoxy]phenyl]-2-thiophen-2-ylpropanoic acid
CID 22688049
3-(2-hydroxy-4-methoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22687405
3-(4-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 22685131
2-(3-fluoro-4-methylphenyl)-3-(2-pentoxyphenyl)propanoic acid
CID 83954603
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
3-[4-(2-tert-butylphenoxy)phenyl]-2-thiophen-2-ylpropanoic acid
CID 20993287

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid (CID 22681442) is 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid is Cc1ccc(OCCOc2ccccc2CC(C(=O)O)c2cccs2)cc1C.
What is the InChIKey of 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
The InChIKey is DSILBCLKOYTUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S/c1-16-9-10-19(14-17(16)2)26-11-12-27-21-7-4-3-6-18(21)15-20(23(24)25)22-8-5-13-28-22/h3-10,13-14,20H,11-12,15H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid?
3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid has a molecular weight of 396.51 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-2-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 22681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).