7-(benzyloxy)-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802973
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1c(cc2OCC(=O)Cc2c1)OCc1ccccc1
• Canonical SMILES: O=C1COc2c(C1)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C16H14O3/c17-14-8-13-6-7-15(9-16(13)19-11-14)18-10-12-4-2-1-3-5-12/h1-7,9H,8,10-11H2
• InChIKey: OGKQNZFNBRPXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 7-(benzyloxy)-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 7-(BENZYLOXY)-2H-CHROMEN-3(4H)-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.341469
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0510793
• LogD (pH = 7.4): 3.0510788
• Log P: 3.0510793
• Molar Refractivity: 71.8966 cm^3
• Polarizability: 27.975222 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%