3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid

C20H24O4 — CID 22687157

IUPAC3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C20H24O4/c1-14-12-15(2)16(3)19(13-14)24-11-10-23-18-7-4-17(5-8-18)6-9-20(21)22/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)
InChIKeyJFSFIKHLVKWUBH-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.09
Rot. Bonds8

About 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid

3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 22687157) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID22687157
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cc(C)c(C)c(OCCOc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C20H24O4/c1-14-12-15(2)16(3)19(13-14)24-11-10-23-18-7-4-17(5-8-18)6-9-20(21)22/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22)
InChIKeyJFSFIKHLVKWUBH-UHFFFAOYSA-N
XLogP4.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]propanoic acid
CID 70495811
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
4-oxo-4-[[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]methylamino]butanoic acid
CID 20994233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid (CID 22687157) is 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid is Cc1cc(C)c(C)c(OCCOc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is JFSFIKHLVKWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-14-12-15(2)16(3)19(13-14)24-11-10-23-18-7-4-17(5-8-18)6-9-20(21)22/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22687157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).