8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 209147
• Molecular Formular: C28H20O5
• Molecular Mass: 436.4554
• Monoisotopic Mass: 436.13107374
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(cc2)OC/C=C/c1ccccc1)C
• Canonical SMILES: O=c1oc2c(C)c(OC/C=C/c3ccccc3)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C28H20O5/c1-18-24(31-15-7-10-19-8-3-2-4-9-19)14-13-21-22(17-26(29)33-27(18)21)23-16-20-11-5-6-12-25(20)32-28(23)30/h2-14,16-17H,15H2,1H3/b10-7+
• InChIKey: ZKUCXDPVDZALCE-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-4-(2-oxo-2H-chromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-4-(2-oxochromen-3-yl)-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164265057
• PubChem CID: 1785694

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.59894
• LogD (pH = 7.4): 5.59894
• Log P: 5.59894
• Molar Refractivity: 127.1677 cm^3
• Polarizability: 48.05537 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds