ethyl 3-[4-(benzyloxy)-2-hydroxyphenyl]-3-oxopropanoate

• ChemBase ID: 168598
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1cccc(c1)COc1cc(c(cc1)C(=O)CC(=O)OCC)O
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1O)OCc1ccccc1
• InChI: InChI=1S/C18H18O5/c1-2-22-18(21)11-17(20)15-9-8-14(10-16(15)19)23-12-13-6-4-3-5-7-13/h3-10,19H,2,11-12H2,1H3
• InChIKey: XEKOBMBXJCOCPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(benzyloxy)-2-hydroxyphenyl]-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-[4-(benzyloxy)-2-hydroxyphenyl]-3-oxopropanoate
• Synonyms: 2-Hydroxy-β-oxo-4-(phenylmethoxy)benzenepropanoic Acid Ethyl Ester; Ethyl (2'-Hydroxy-4'-benzyloxybenzoyl)acetate

Database IDs

• CAS Number: 1076198-06-5
• PubChem SID: 162262730
• PubChem CID: 29979898

CALCULATED PROPERTIES

• Acid pKa: 9.8153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8390393
• LogD (pH = 7.4): 3.8374033
• Log P: 3.8390603
• Molar Refractivity: 85.3793 cm^3
• Polarizability: 33.074333 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Tan Solid
• Melting Point: 80-82°C

Safety Information

• Storage Condition: Refrigerator