3-(2-oxo-2-phenylethoxy)-6H-benzo[c]chromen-6-one

• ChemBase ID: 181217
• Molecular Formular: C21H14O4
• Molecular Mass: 330.33346
• Monoisotopic Mass: 330.08920893
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H14O4/c22-19(14-6-2-1-3-7-14)13-24-15-10-11-17-16-8-4-5-9-18(16)21(23)25-20(17)12-15/h1-12H,13H2
• InChIKey: AGPBXGAVDOHDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-phenylethoxy)-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 3-(2-oxo-2-phenylethoxy)benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164237127
• PubChem CID: 706851

CALCULATED PROPERTIES

• Acid pKa: 16.68512
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9998786
• LogD (pH = 7.4): 3.9998786
• Log P: 3.9998786
• Molar Refractivity: 93.304 cm^3
• Polarizability: 37.123627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds