3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid

C19H22O4 — CID 20993456

IUPAC3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1OCCOc1cccc(CCC(=O)O)c1
InChIInChI=1S/C19H22O4/c1-14-5-3-6-15(2)19(14)23-12-11-22-17-8-4-7-16(13-17)9-10-18(20)21/h3-8,13H,9-12H2,1-2H3,(H,20,21)
InChIKeyJYJUQIMGKZMWNA-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.78
Rot. Bonds8

About 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid

3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20993456) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20993456
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1OCCOc1cccc(CCC(=O)O)c1
InChIInChI=1S/C19H22O4/c1-14-5-3-6-15(2)19(14)23-12-11-22-17-8-4-7-16(13-17)9-10-18(20)21/h3-8,13H,9-12H2,1-2H3,(H,20,21)
InChIKeyJYJUQIMGKZMWNA-UHFFFAOYSA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.78
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-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
3-[3-[2-(2-phenylphenoxy)ethoxy]phenyl]propanoic acid
CID 22686429
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
3-[2-(2,6-dimethylphenoxy)ethoxy]phenol
CID 39359626
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
[3-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methanamine
CID 43254018
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid (CID 20993456) is 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid is Cc1cccc(C)c1OCCOc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is JYJUQIMGKZMWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-14-5-3-6-15(2)19(14)23-12-11-22-17-8-4-7-16(13-17)9-10-18(20)21/h3-8,13H,9-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid?
3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20993456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).