3-methoxy-4-[(2-methylphenyl)methoxy]benzoic acid

• ChemBase ID: 37243
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: c1cc(cc(c1OCc1ccccc1C)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1C)C(=O)O
• InChI: InChI=1S/C16H16O4/c1-11-5-3-4-6-13(11)10-20-14-8-7-12(16(17)18)9-15(14)19-2/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: MDPAFLYBGZRDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(2-methylphenyl)methoxy]benzoic acid
• IUPAC Traditional name: 3-methoxy-4-[(2-methylphenyl)methoxy]benzoic acid
• Synonyms: 3-Methoxy-4-[(2-methylbenzyl)oxy]benzoic acid

Database IDs

• MDL Number: MFCD09707912
• PubChem SID: 161000550
• PubChem CID: 20116658

CALCULATED PROPERTIES

• Acid pKa: 4.1327996
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1709025
• LogD (pH = 7.4): 0.47534606
• Log P: 3.5533807
• Molar Refractivity: 75.8944 cm^3
• Polarizability: 29.044052 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false