4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid

C17H18O4 — CID 22681502

IUPAC4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O4/c1-12-3-4-13(2)16(11-12)21-10-9-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyHGYKLIRHXRWPHT-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid

4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid (PubChem CID 22681502) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
PubChem CID22681502
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O4/c1-12-3-4-13(2)16(11-12)21-10-9-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyHGYKLIRHXRWPHT-UHFFFAOYSA-N
XLogP3.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.46
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-[2-(3,5-dimethylphenoxy)ethoxy]-4-methylbenzoic acid
CID 82165928
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-[(2,5-dimethylphenoxy)methyl]benzoic acid
CID 7015959
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methanamine
CID 20988768
1-[2-(2,5-dimethylphenoxy)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 112973495
4-[[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 22683001
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 20990507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid (CID 22681502) is 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid is Cc1ccc(C)c(OCCOc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The InChIKey is HGYKLIRHXRWPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-3-4-13(2)16(11-12)21-10-9-20-15-7-5-14(6-8-15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 22681502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).