3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid

C17H18O5 — CID 20991667

IUPAC3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C17H18O5/c1-12-6-8-13(9-7-12)21-10-11-22-16-14(17(18)19)4-3-5-15(16)20-2/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyUSCNEOZMHJNHTB-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.16
Rot. Bonds7

About 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid

3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid (PubChem CID 20991667) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
PubChem CID20991667
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOc1ccc(C)cc1
InChIInChI=1S/C17H18O5/c1-12-6-8-13(9-7-12)21-10-11-22-16-14(17(18)19)4-3-5-15(16)20-2/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyUSCNEOZMHJNHTB-UHFFFAOYSA-N
XLogP3.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22680011
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
2-(4-methylphenoxy)ethyl 2-hydroxy-3-methoxybenzoate
CID 29183554
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
3-butoxy-2-methoxybenzoic acid
CID 82161610
1-hydroxy-4-[2-(4-methylphenoxy)ethoxy]naphthalene-2-carboxylic acid
CID 54339362

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The IUPAC name of 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid (CID 20991667) is 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The canonical SMILES for 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid is COc1cccc(C(=O)O)c1OCCOc1ccc(C)cc1.
What is the InChIKey of 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
The InChIKey is USCNEOZMHJNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-12-6-8-13(9-7-12)21-10-11-22-16-14(17(18)19)4-3-5-15(16)20-2/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid?
3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20991667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).