7-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-phenyl-4H-chromen-4-one

• ChemBase ID: 197143
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1c3c(oc(=O)c1)cc(c(c3)C)C)cc2)c1ccccc1
• Canonical SMILES: O=c1cc(COc2ccc3c(c2)occ(c3=O)c2ccccc2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C27H20O5/c1-16-10-22-19(12-26(28)32-25(22)11-17(16)2)14-30-20-8-9-21-24(13-20)31-15-23(27(21)29)18-6-4-3-5-7-18/h3-13,15H,14H2,1-2H3
• InChIKey: JTYYHSPDVLJFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methoxy]-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-3-phenylchromen-4-one

Database IDs

• PubChem SID: 164253053
• PubChem CID: 1750492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5273
• LogD (pH = 7.4): 5.5273
• Log P: 5.5273
• Molar Refractivity: 121.6298 cm^3
• Polarizability: 46.274807 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds