methyl 3,5-bis(benzyloxy)benzoate

• ChemBase ID: 83718
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: O=C(c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
• InChI: InChI=1S/C22H20O4/c1-24-22(23)19-12-20(25-15-17-8-4-2-5-9-17)14-21(13-19)26-16-18-10-6-3-7-11-18/h2-14H,15-16H2,1H3
• InChIKey: GBQCMRLPXFXVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-bis(benzyloxy)benzoate
• IUPAC Traditional name: methyl 3,5-bis(benzyloxy)benzoate
• Synonyms: Methyl 3,5-bis(benzyloxy)benzoate

Database IDs

• CAS Number: 58605-10-0
• MDL Number: MFCD02728721
• PubChem SID: 162070835
• PubChem CID: 2733652

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1103263
• LogD (pH = 7.4): 5.1103263
• Log P: 5.1103263
• Molar Refractivity: 100.2349 cm^3
• Polarizability: 38.966248 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• Storage Warning: Irritant