benzyl 2-(benzyloxy)-5-formylbenzoate

• ChemBase ID: 161425
• Molecular Formular: C22H18O4
• Molecular Mass: 346.37592
• Monoisotopic Mass: 346.12050906
• SMILES: c1(c(cc(cc1)C=O)C(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H18O4/c23-14-19-11-12-21(25-15-17-7-3-1-4-8-17)20(13-19)22(24)26-16-18-9-5-2-6-10-18/h1-14H,15-16H2
• InChIKey: OCJAGRYUKAWYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-(benzyloxy)-5-formylbenzoate
• IUPAC Traditional name: benzyl 2-(benzyloxy)-5-formylbenzoate
• Synonyms: 5-Formyl-2-(benzyloxy)benzoate; 5-Formyl-2-(phenylmethoxy)benzoic Acid Phenylmethyl Ester; 2-(Benzyloxy)-5-formylbenzoic Acid Benzyl Ester; Benzyl 2-Benzyloxy-5-formylbenzoate

Database IDs

• CAS Number: 150258-60-9
• PubChem SID: 162255560
• PubChem CID: 10405334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9805
• LogD (pH = 7.4): 4.9805
• Log P: 4.9805
• Molar Refractivity: 100.3557 cm^3
• Polarizability: 38.3418 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 82-83°C

REFERENCES

• Lin, S., et al.: Bioorg. Med. Chem., 16, 2697 (2008)