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

• ChemBase ID: 189968
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1ccc(cc1)OC)ccc(c3)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC
• InChI: InChI=1S/C24H20O6/c1-14-22(29-13-21(25)15-4-6-16(27-2)7-5-15)11-10-19-18-9-8-17(28-3)12-20(18)24(26)30-23(14)19/h4-12H,13H2,1-3H3
• InChIKey: LFFNCUYIIATKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245878
• PubChem CID: 3733698

CALCULATED PROPERTIES

• Acid pKa: 16.86948
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1979575
• LogD (pH = 7.4): 4.1979575
• Log P: 4.1979575
• Molar Refractivity: 111.2716 cm^3
• Polarizability: 43.905907 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