8-methoxy-4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 189819
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H20O5/c1-14-21(28-15(2)22(25)16-7-5-4-6-8-16)12-11-19-18-10-9-17(27-3)13-20(18)24(26)29-23(14)19/h4-13,15H,1-3H3
• InChIKey: XRFSCPCLTGLABK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 8-methoxy-4-methyl-3-[(1-oxo-1-phenylpropan-2-yl)oxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164245729
• PubChem CID: 2905934

CALCULATED PROPERTIES

• Acid pKa: 16.939707
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9243927
• LogD (pH = 7.4): 4.9243927
• Log P: 4.9243927
• Molar Refractivity: 109.3023 cm^3
• Polarizability: 43.237053 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds