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

• ChemBase ID: 213033
• Molecular Formular: C28H20O6
• Molecular Mass: 452.4548
• Monoisotopic Mass: 452.12598836
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC/C=C/c2ccccc2)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2c1cc2ccc(cc2oc1=O)OC/C=C/c1ccccc1
• InChI: InChI=1S/C28H20O6/c1-31-20-11-12-22-23(17-27(29)33-26(22)15-20)24-14-19-9-10-21(16-25(19)34-28(24)30)32-13-5-8-18-6-3-2-4-7-18/h2-12,14-17H,13H2,1H3/b8-5+
• InChIKey: CLFHRNREVAZNJY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268943
• PubChem CID: 6236030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9278474
• LogD (pH = 7.4): 4.9278474
• Log P: 4.9278474
• Molar Refractivity: 128.5897 cm^3
• Polarizability: 48.801266 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds