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

C25H34O4 — CID 20985013

IUPAC3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCCOc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O4/c1-24(2,3)19-10-13-22(21(17-19)25(4,5)6)29-16-15-28-20-11-7-18(8-12-20)9-14-23(26)27/h7-8,10-13,17H,9,14-16H2,1-6H3,(H,26,27)
InChIKeyPXMZYEQWUUXLIP-UHFFFAOYSA-N
MW398.54 g/mol
LogP5.76
Rot. Bonds8

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

3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid (PubChem CID 20985013) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
PubChem CID20985013
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid
SMILESCC(C)(C)c1ccc(OCCOc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1
InChIInChI=1S/C25H34O4/c1-24(2,3)19-10-13-22(21(17-19)25(4,5)6)29-16-15-28-20-11-7-18(8-12-20)9-14-23(26)27/h7-8,10-13,17H,9,14-16H2,1-6H3,(H,26,27)
InChIKeyPXMZYEQWUUXLIP-UHFFFAOYSA-N
XLogP5.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 55.76
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-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
3-[4-(2-tert-butyl-4-methoxyphenoxy)phenyl]propanoic acid
CID 20989882
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
3-[4-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687157
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
3-[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 22680504
3-[4-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
3-[2-[4-[2-(4-tert-butylphenyl)ethoxy]phenyl]ethylamino]propanoic acid
CID 23121121
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
CID 102176985

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid (CID 20985013) is 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid is CC(C)(C)c1ccc(OCCOc2ccc(CCC(=O)O)cc2)c(C(C)(C)C)c1.
What is the InChIKey of 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid?
The InChIKey is PXMZYEQWUUXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4/c1-24(2,3)19-10-13-22(21(17-19)25(4,5)6)29-16-15-28-20-11-7-18(8-12-20)9-14-23(26)27/h7-8,10-13,17H,9,14-16H2,1-6H3,(H,26,27).
What are the key properties of 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid?
3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid has a molecular weight of 398.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,4-ditert-butylphenoxy)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 20985013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).