2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid

C21H20O4 — CID 20990513

IUPAC2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2C(=O)O)c1
InChIInChI=1S/C21H20O4/c1-14-7-8-15(2)19(13-14)25-12-11-24-18-10-9-16-5-3-4-6-17(16)20(18)21(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyMQFBABCLLPZOBR-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.61
Rot. Bonds6

About 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid

2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid (PubChem CID 20990513) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
PubChem CID20990513
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
SMILESCc1ccc(C)c(OCCOc2ccc3ccccc3c2C(=O)O)c1
InChIInChI=1S/C21H20O4/c1-14-7-8-15(2)19(13-14)25-12-11-24-18-10-9-16-5-3-4-6-17(16)20(18)21(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyMQFBABCLLPZOBR-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.61
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

2-[2-(2-methylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 22685904
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
2-(3-amino-3-oxopropoxy)naphthalene-1-carboxylic acid
CID 43505650
4-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22681502
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
2-(2-amino-2-oxoethoxy)naphthalene-1-carboxylic acid
CID 964401
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]naphthalene-1-carbothioamide
CID 22684330
1-(2-propoxynaphthalen-1-yl)butan-1-one
CID 82263091
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
CID 22332903
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
1-[(2,5-dimethylphenoxy)methyl]naphthalene
CID 78906369
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]naphthalene-1-carboxylic acid
CID 43505649

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid?
The IUPAC name of 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid (CID 20990513) is 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid?
The canonical SMILES for 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid is Cc1ccc(C)c(OCCOc2ccc3ccccc3c2C(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid?
The InChIKey is MQFBABCLLPZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-14-7-8-15(2)19(13-14)25-12-11-24-18-10-9-16-5-3-4-6-17(16)20(18)21(22)23/h3-10,13H,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid?
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 4.61, 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]naphthalene-1-carboxylic acid is sourced from PubChem (CID 20990513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).