3-[(4-ethoxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 184175
• Molecular Formular: C28H22O8
• Molecular Mass: 486.46948
• Monoisotopic Mass: 486.13146766
• SMILES: c1(c(c2c(oc1=O)cccc2)O)[C@@H](c1c(c2c(oc1=O)cccc2)O)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)[C@H](c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C28H22O8/c1-3-34-20-13-12-15(14-21(20)33-2)22(23-25(29)16-8-4-6-10-18(16)35-27(23)31)24-26(30)17-9-5-7-11-19(17)36-28(24)32/h4-14,22,29-30H,3H2,1-2H3
• InChIKey: CZMBPTGNIBTROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2H-chromen-3-yl)methyl]-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-[(4-ethoxy-3-methoxyphenyl)(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

Database IDs

• PubChem SID: 164240085
• PubChem CID: 54704149

CALCULATED PROPERTIES

• Acid pKa: 5.5638776
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1043458
• LogD (pH = 7.4): 0.47914305
• Log P: 3.4047203
• Molar Refractivity: 131.5114 cm^3
• Polarizability: 50.22136 Å^3
• Polar Surface Area: 111.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds