methyl 2-[4-(benzyloxy)phenyl]-4-oxobutanoate

• ChemBase ID: 796902
• Molecular Formular: C18H18O4
• Molecular Mass: 298.33312
• Monoisotopic Mass: 298.12050906
• SMILES: C(=O)(C(CC=O)c1ccc(cc1)OCc1ccccc1)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)OCc1ccccc1)CC=O
• InChI: InChI=1S/C18H18O4/c1-21-18(20)17(11-12-19)15-7-9-16(10-8-15)22-13-14-5-3-2-4-6-14/h2-10,12,17H,11,13H2,1H3
• InChIKey: ANNFUQJVOWDOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(benzyloxy)phenyl]-4-oxobutanoate
• IUPAC Traditional name: methyl 2-[4-(benzyloxy)phenyl]-4-oxobutanoate
• Synonyms: Methyl 2-(4-(benzyloxy)phenyl)-4-oxobutanoate

Database IDs

• CAS Number: 634196-85-3

CALCULATED PROPERTIES

• Acid pKa: 14.39641
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.832387
• LogD (pH = 7.4): 2.832387
• Log P: 2.832387
• Molar Refractivity: 83.126 cm^3
• Polarizability: 32.475742 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%