7-(benzyloxy)-8-methyl-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 205220
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1ccccc1)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccccc3)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H18O5/c1-16-22(29-15-17-7-3-2-4-8-17)12-11-19-20(14-24(27)31-25(16)19)21-13-18-9-5-6-10-23(18)30-26(21)28/h2-14H,15H2,1H3
• InChIKey: LXXSTFSQOZCTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261130
• PubChem CID: 1772318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.989024
• LogD (pH = 7.4): 4.989024
• Log P: 4.989024
• Molar Refractivity: 116.8491 cm^3
• Polarizability: 44.5316 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds