ethyl 3-[4-(benzyloxy)phenyl]-3-oxopropanoate

• ChemBase ID: 266182
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: C(C(=O)c1ccc(OCc2ccccc2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C18H18O4/c1-2-21-18(20)12-17(19)15-8-10-16(11-9-15)22-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
• InChIKey: CAGWWUITCSUUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(benzyloxy)phenyl]-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-[4-(benzyloxy)phenyl]-3-oxopropanoate
• Synonyms: ethyl 3-[4-(benzyloxy)phenyl]-3-oxopropanoate

Database IDs

• MDL Number: MFCD05148770
• PubChem SID: 164322092
• PubChem CID: 4316945

CALCULATED PROPERTIES

• Acid pKa: 10.702001
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4926229
• LogD (pH = 7.4): 3.4924092
• Log P: 3.4926257
• Molar Refractivity: 83.3984 cm^3
• Polarizability: 32.457043 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.87

Product Information

• Purity: 95%