7-(2-oxo-2-phenylethoxy)-4-phenyl-2H-chromen-2-one

• ChemBase ID: 184075
• Molecular Formular: C23H16O4
• Molecular Mass: 356.37074
• Monoisotopic Mass: 356.10485899
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(OCC(=O)c3ccccc3)ccc2c(c1)c1ccccc1
• InChI: InChI=1S/C23H16O4/c24-21(17-9-5-2-6-10-17)15-26-18-11-12-19-20(16-7-3-1-4-8-16)14-23(25)27-22(19)13-18/h1-14H,15H2
• InChIKey: QNLOYSKTHXWROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxo-2-phenylethoxy)-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-oxo-2-phenylethoxy)-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164239985
• PubChem CID: 982200

CALCULATED PROPERTIES

• Acid pKa: 16.685497
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.291109
• LogD (pH = 7.4): 4.291109
• Log P: 4.291109
• Molar Refractivity: 111.4662 cm^3
• Polarizability: 39.28891 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds