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

• ChemBase ID: 208287
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1c(C)cccc1)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccccc3C)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H20O5/c1-16-7-3-4-9-19(16)15-30-23-12-11-20-21(14-25(28)32-26(20)17(23)2)22-13-18-8-5-6-10-24(18)31-27(22)29/h3-14H,15H2,1-2H3
• InChIKey: XPZHCZAMLRWACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264197
• PubChem CID: 1783349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5024457
• LogD (pH = 7.4): 5.5024457
• Log P: 5.5024457
• Molar Refractivity: 121.8903 cm^3
• Polarizability: 46.296616 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds