3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 187019
• Molecular Formular: C22H16O4
• Molecular Mass: 344.36004
• Monoisotopic Mass: 344.10485899
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(C(=O)c1ccccc1)C
• Canonical SMILES: O=C(c1ccccc1)C(Oc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C22H16O4/c1-14(21(23)15-7-3-2-4-8-15)25-16-11-12-18-17-9-5-6-10-19(17)22(24)26-20(18)13-16/h2-14H,1H3
• InChIKey: JHUSXEHEXJRWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-[(1-oxo-1-phenylpropan-2-yl)oxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164242929
• PubChem CID: 3823050

CALCULATED PROPERTIES

• Acid pKa: 16.935575
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5686426
• LogD (pH = 7.4): 4.5686426
• Log P: 4.5686426
• Molar Refractivity: 97.7979 cm^3
• Polarizability: 38.96841 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds