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

• ChemBase ID: 207180
• Molecular Formular: C27H18O7
• Molecular Mass: 454.42762
• Monoisotopic Mass: 454.10525292
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C27H18O7/c1-31-26(29)17-8-6-16(7-9-17)15-32-19-10-11-20-21(14-25(28)33-24(20)13-19)22-12-18-4-2-3-5-23(18)34-27(22)30/h2-14H,15H2,1H3
• InChIKey: QHDVNTGYUPOTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263090
• PubChem CID: 1778300

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4790797
• LogD (pH = 7.4): 4.4790797
• Log P: 4.4790797
• Molar Refractivity: 123.8332 cm^3
• Polarizability: 47.195454 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds