methyl 4-(benzyloxy)-3-methoxybenzoate

• ChemBase ID: 287334
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: O=C(OC)c1ccc(OCc2ccccc2)c(OC)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C16H16O4/c1-18-15-10-13(16(17)19-2)8-9-14(15)20-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: FPGZHXRPIFVQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(benzyloxy)-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-(benzyloxy)-3-methoxybenzoate
• Synonyms: Methyl 4-(benzyloxy)-3-methoxybenzoate

Database IDs

• CAS Number: 56441-97-5
• MDL Number: MFCD00017194
• PubChem SID: 180672865
• PubChem CID: 5059267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3858533
• LogD (pH = 7.4): 3.3858533
• Log P: 3.3858533
• Molar Refractivity: 75.6223 cm^3
• Polarizability: 29.372414 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%