2-methyl-7-(2-oxo-2-phenylethoxy)-3-phenyl-4H-chromen-4-one

• ChemBase ID: 202110
• Molecular Formular: C24H18O4
• Molecular Mass: 370.39732
• Monoisotopic Mass: 370.12050906
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C24H18O4/c1-16-23(18-10-6-3-7-11-18)24(26)20-13-12-19(14-22(20)28-16)27-15-21(25)17-8-4-2-5-9-17/h2-14H,15H2,1H3
• InChIKey: NNRBFLZJGHCWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(2-oxo-2-phenylethoxy)-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 2-methyl-7-(2-oxo-2-phenylethoxy)-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164258020
• PubChem CID: 1522813

CALCULATED PROPERTIES

• Acid pKa: 16.673153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.614192
• LogD (pH = 7.4): 4.614192
• Log P: 4.614192
• Molar Refractivity: 107.9242 cm^3
• Polarizability: 41.11702 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