3-{7-[(3,5-dimethylphenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one

• ChemBase ID: 205885
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1cc(cc(c1)C)C)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1cc(C)cc(c1)C
• InChI: InChI=1S/C28H22O6/c1-16-9-17(2)11-18(10-16)15-32-20-7-8-21-22(14-26(29)33-25(21)13-20)23-12-19-5-4-6-24(31-3)27(19)34-28(23)30/h4-14H,15H2,1-3H3
• InChIKey: AZWIMEJWEAXFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(3,5-dimethylphenyl)methoxy]-2-oxo-2H-chromen-4-yl}-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-{7-[(3,5-dimethylphenyl)methoxy]-2-oxochromen-4-yl}-8-methoxychromen-2-one

Database IDs

• PubChem SID: 164261795
• PubChem CID: 1775244

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3447742
• LogD (pH = 7.4): 5.3447742
• Log P: 5.3447742
• Molar Refractivity: 128.3535 cm^3
• Polarizability: 48.813347 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds