3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid

C24H26O4 — CID 22683302

IUPAC3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2CCC(=O)O)c1C
InChIInChI=1S/C24H26O4/c1-16-8-9-17(2)24(18(16)3)28-15-14-27-22-12-10-19-6-4-5-7-20(19)21(22)11-13-23(25)26/h4-10,12H,11,13-15H2,1-3H3,(H,25,26)
InChIKeyXJZCPXPGKAMPIA-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.24
Rot. Bonds8

About 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid

3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid (PubChem CID 22683302) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
PubChem CID22683302
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2CCC(=O)O)c1C
InChIInChI=1S/C24H26O4/c1-16-8-9-17(2)24(18(16)3)28-15-14-27-22-12-10-19-6-4-5-7-20(19)21(22)11-13-23(25)26/h4-10,12H,11,13-15H2,1-3H3,(H,25,26)
InChIKeyXJZCPXPGKAMPIA-UHFFFAOYSA-N
XLogP5.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.24
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-[2-[2-(2-methoxyphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22681770
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
3-[2-[2-(4-chloro-3-methylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid
CID 22685443
2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22681366
4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
CID 22687298
3-[2-[2-(2-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22683637
3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565
methyl 3-(2-methylnaphthalen-1-yl)propanoate
CID 82550347
[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20989180
2-[2-(2,3,6-trimethylphenoxy)ethoxy]benzaldehyde
CID 20989910
2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
[2-[2-(2,3,5-trimethylphenoxy)ethoxy]naphthalen-1-yl]methanamine
CID 20984389

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid (CID 22683302) is 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid is Cc1ccc(C)c(OCCOc2ccc3ccccc3c2CCC(=O)O)c1C.
What is the InChIKey of 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is XJZCPXPGKAMPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O4/c1-16-8-9-17(2)24(18(16)3)28-15-14-27-22-12-10-19-6-4-5-7-20(19)21(22)11-13-23(25)26/h4-10,12H,11,13-15H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid?
3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 22683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).