methyl 4-({[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 206321
• Molecular Formular: C28H20O7
• Molecular Mass: 468.4542
• Monoisotopic Mass: 468.12090298
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1ccc(C(=O)OC)cc1)cc2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1C)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C28H20O7/c1-16-23(33-15-17-7-9-18(10-8-17)27(30)32-2)12-11-20-21(14-25(29)35-26(16)20)22-13-19-5-3-4-6-24(19)34-28(22)31/h3-14H,15H2,1-2H3
• InChIKey: IJKQEQHBSTWSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[8-methyl-2-oxo-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[8-methyl-2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164262231
• PubChem CID: 1807442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9925013
• LogD (pH = 7.4): 4.9925013
• Log P: 4.9925013
• Molar Refractivity: 128.8744 cm^3
• Polarizability: 48.959927 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds