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

• ChemBase ID: 204865
• Molecular Formular: C28H22O5
• Molecular Mass: 438.47128
• Monoisotopic Mass: 438.1467238
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1cc(cc(c1)C)C)cc2)C
• Canonical SMILES: Cc1cc(COc2ccc3c(c2C)oc(=O)cc3c2cc3ccccc3oc2=O)cc(c1)C
• InChI: InChI=1S/C28H22O5/c1-16-10-17(2)12-19(11-16)15-31-24-9-8-21-22(14-26(29)33-27(21)18(24)3)23-13-20-6-4-5-7-25(20)32-28(23)30/h4-14H,15H2,1-3H3
• InChIKey: OSKMVTLEMHOLSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260775
• PubChem CID: 1770620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.015867
• LogD (pH = 7.4): 6.015867
• Log P: 6.015867
• Molar Refractivity: 126.9315 cm^3
• Polarizability: 48.061123 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds