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

• ChemBase ID: 208025
• Molecular Formular: C29H22O6
• Molecular Mass: 466.48138
• Monoisotopic Mass: 466.14163842
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(cc2)OC/C=C/c1ccccc1)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OC/C=C/c1ccccc1
• InChI: InChI=1S/C29H22O6/c1-18-24(33-15-7-10-19-8-4-3-5-9-19)14-13-21-22(17-26(30)34-27(18)21)23-16-20-11-6-12-25(32-2)28(20)35-29(23)31/h3-14,16-17H,15H2,1-2H3/b10-7+
• InChIKey: QPWIIRVHPNAKSK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263935
• PubChem CID: 1782290

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.441269
• LogD (pH = 7.4): 5.441269
• Log P: 5.441269
• Molar Refractivity: 133.6309 cm^3
• Polarizability: 50.570465 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds