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

• ChemBase ID: 206582
• Molecular Formular: C31H28O5
• Molecular Mass: 480.55102
• Monoisotopic Mass: 480.193674
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1c(c(c(c(c1C)C)C)C)C)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3c(C)c(C)c(c(c3C)C)C)ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C31H28O5/c1-16-17(2)19(4)26(20(5)18(16)3)15-34-27-12-11-23-24(14-29(32)36-30(23)21(27)6)25-13-22-9-7-8-10-28(22)35-31(25)33/h7-14H,15H2,1-6H3
• InChIKey: YQSSWFVABQKWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262492
• PubChem CID: 1776031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.5561314
• LogD (pH = 7.4): 7.5561314
• Log P: 7.5561314
• Molar Refractivity: 142.0551 cm^3
• Polarizability: 53.355576 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