3-ethoxy-4-[(4-methylphenyl)methoxy]benzoic acid

• ChemBase ID: 37268
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1cc(cc(c1OCc1ccc(cc1)C)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C17H18O4/c1-3-20-16-10-14(17(18)19)8-9-15(16)21-11-13-6-4-12(2)5-7-13/h4-10H,3,11H2,1-2H3,(H,18,19)
• InChIKey: ACAWBINAMCTOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-ethoxy-4-[(4-methylphenyl)methoxy]benzoic acid
• Synonyms: 3-Ethoxy-4-[(4-methylbenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD07360674
• PubChem SID: 161000575
• PubChem CID: 2989307

CALCULATED PROPERTIES

• Acid pKa: 4.13206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5270061
• LogD (pH = 7.4): 0.8316763
• Log P: 3.9101887
• Molar Refractivity: 80.643 cm^3
• Polarizability: 30.883123 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false