8-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 189939
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)c1ccc(cc1)OC)cc3)ccc(c2)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC
• InChI: InChI=1S/C23H18O6/c1-26-15-5-3-14(4-6-15)21(24)13-28-17-8-10-19-18-9-7-16(27-2)11-20(18)23(25)29-22(19)12-17/h3-12H,13H2,1-2H3
• InChIKey: WRNALSODQOYUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 8-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164245849
• PubChem CID: 1347600

CALCULATED PROPERTIES

• Acid pKa: 16.865662
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.684536
• LogD (pH = 7.4): 3.684536
• Log P: 3.684536
• Molar Refractivity: 106.2304 cm^3
• Polarizability: 42.13961 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds