7-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 197780
• Molecular Formular: C28H22O6
• Molecular Mass: 454.47068
• Monoisotopic Mass: 454.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(cc3C)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCc1cc(=O)oc2c1c(C)cc(c2)C
• InChI: InChI=1S/C28H22O6/c1-16-10-17(2)27-18(12-26(29)34-25(27)11-16)14-32-19-8-9-21-24(13-19)33-15-22(28(21)30)20-6-4-5-7-23(20)31-3/h4-13,15H,14H2,1-3H3
• InChIKey: KGGKIOMZPQHKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253690
• PubChem CID: 1751876

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.369629
• LogD (pH = 7.4): 5.369629
• Log P: 5.369629
• Molar Refractivity: 128.093 cm^3
• Polarizability: 48.79482 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds