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

C17H18O4 — CID 22682108

IUPAC2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H18O4/c1-12-7-8-13(2)16(11-12)21-10-9-20-15-6-4-3-5-14(15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyBGUASHDTHVMKRI-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.46
Rot. Bonds6

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

2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid (PubChem CID 22682108) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
PubChem CID22682108
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
SMILESCc1ccc(C)c(OCCOc2ccccc2C(=O)O)c1
InChIInChI=1S/C17H18O4/c1-12-7-8-13(2)16(11-12)21-10-9-20-15-6-4-3-5-14(15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19)
InChIKeyBGUASHDTHVMKRI-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

4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
5-methyl-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18802530
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-[3-(3-methylphenoxy)propoxy]benzoic acid
CID 43214606
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(3-carboxypropoxy)benzoic acid
CID 14661645
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid (CID 22682108) is 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid is Cc1ccc(C)c(OCCOc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
The InChIKey is BGUASHDTHVMKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-12-7-8-13(2)16(11-12)21-10-9-20-15-6-4-3-5-14(15)17(18)19/h3-8,11H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid?
2-[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 2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 22682108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).