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

• ChemBase ID: 210342
• Molecular Formular: C29H22O6
• Molecular Mass: 466.48138
• Monoisotopic Mass: 466.14163842
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCc1ccc(C=C)cc1)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C29H22O6/c1-4-18-8-10-19(11-9-18)16-33-24-13-12-21-22(15-26(30)34-27(21)17(24)2)23-14-20-6-5-7-25(32-3)28(20)35-29(23)31/h4-15H,1,16H2,2-3H3
• InChIKey: APUMXEOIUMIUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266252
• PubChem CID: 1791391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.568055
• LogD (pH = 7.4): 5.568055
• Log P: 5.568055
• Molar Refractivity: 132.9986 cm^3
• Polarizability: 50.564285 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