3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid

C21H26O4 — CID 20991725

IUPAC3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C21H26O4/c1-21(2,3)17-8-10-18(11-9-17)24-13-14-25-19-6-4-5-16(15-19)7-12-20(22)23/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,22,23)
InChIKeyRHLXJOZGPVNMBU-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.46
Rot. Bonds8

About 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid

3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20991725) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20991725
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C21H26O4/c1-21(2,3)17-8-10-18(11-9-17)24-13-14-25-19-6-4-5-16(15-19)7-12-20(22)23/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,22,23)
InChIKeyRHLXJOZGPVNMBU-UHFFFAOYSA-N
XLogP4.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.46
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-(2,6-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20993456
3-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]propanoic acid
CID 142194169
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20985013
3-[3-[2-(2-phenylphenoxy)ethoxy]phenyl]propanoic acid
CID 22686429
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
1-tert-butyl-4-[2-(3-ethoxyphenoxy)ethoxy]benzene
CID 177106556
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
CID 102176985
4-oxo-4-[3-[3-(4-phenoxybutoxy)phenyl]propoxy]butanoic acid
CID 57013169
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22683551

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid (CID 20991725) is 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid is CC(C)(C)c1ccc(OCCOc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is RHLXJOZGPVNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-21(2,3)17-8-10-18(11-9-17)24-13-14-25-19-6-4-5-16(15-19)7-12-20(22)23/h4-6,8-11,15H,7,12-14H2,1-3H3,(H,22,23).
What are the key properties of 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid?
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20991725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).