4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 186625
• Molecular Formular: C23H22O4
• Molecular Mass: 362.41838
• Monoisotopic Mass: 362.15180918
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)CCCC3
• Canonical SMILES: CC(C(=O)c1ccccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H22O4/c1-14-20(26-15(2)21(24)16-8-4-3-5-9-16)13-12-18-17-10-6-7-11-19(17)23(25)27-22(14)18/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3
• InChIKey: JMYZMTYSWMZVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164242535
• PubChem CID: 3719861

CALCULATED PROPERTIES

• Acid pKa: 16.941341
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.060453
• LogD (pH = 7.4): 5.060453
• Log P: 5.060453
• Molar Refractivity: 103.4875 cm^3
• Polarizability: 39.944447 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds