1-(benzyloxy)-2-methoxy-4-methylbenzene

• ChemBase ID: 161814
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c1cc(cc(c1OCc1ccccc1)OC)C
• Canonical SMILES: COc1cc(C)ccc1OCc1ccccc1
• InChI: InChI=1S/C15H16O2/c1-12-8-9-14(15(10-12)16-2)17-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: JUSWCUDPGOUXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-methoxy-4-methylbenzene
• Synonyms: 2-Methoxy-4-methyl-1-(phenylmethoxy)benzene; 4-Benzyloxy-3-methoxy-toluene

Database IDs

• CAS Number: 78136-55-7
• PubChem SID: 162255949
• PubChem CID: 5067508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8957977
• LogD (pH = 7.4): 3.8957977
• Log P: 3.8957977
• Molar Refractivity: 68.6382 cm^3
• Polarizability: 26.73906 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Yellow Crystalline Solid

REFERENCES

• Cannon, J., et al.: J. Med. Chem., 34, 1079 (1991)