8-methyl-7-[(2-oxocyclohexyl)oxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 186968
• Molecular Formular: C22H20O4
• Molecular Mass: 348.3918
• Monoisotopic Mass: 348.13615912
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H20O4/c1-14-19(25-20-10-6-5-9-18(20)23)12-11-16-17(13-21(24)26-22(14)16)15-7-3-2-4-8-15/h2-4,7-8,11-13,20H,5-6,9-10H2,1H3
• InChIKey: UPBMBUBREXTRFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7-[(2-oxocyclohexyl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-7-[(2-oxocyclohexyl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242878
• PubChem CID: 2888280

CALCULATED PROPERTIES

• Acid pKa: 19.12536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7080135
• LogD (pH = 7.4): 4.7080135
• Log P: 4.7080135
• Molar Refractivity: 108.084 cm^3
• Polarizability: 38.115753 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds