ethyl 2-[(8-methyl-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl)oxy]acetate

• ChemBase ID: 205383
• Molecular Formular: C27H20O7
• Molecular Mass: 456.4435
• Monoisotopic Mass: 456.12090298
• SMILES: c1(c2c(=O)oc3c(c2)c2c(cc3)cccc2)c2c(oc(=O)c1)c(c(OCC(=O)OCC)cc2)C
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C)oc(=O)cc2c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C27H20O7/c1-3-31-25(29)14-32-22-11-9-18-19(13-24(28)34-26(18)15(22)2)21-12-20-17-7-5-4-6-16(17)8-10-23(20)33-27(21)30/h4-13H,3,14H2,1-2H3
• InChIKey: UYANOAGNNHKIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(8-methyl-2-oxo-4-{3-oxo-3H-benzo[f]chromen-2-yl}-2H-chromen-7-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(8-methyl-2-oxo-4-{3-oxobenzo[f]chromen-2-yl}chromen-7-yl)oxy]acetate

Database IDs

• PubChem SID: 164261293
• PubChem CID: 1772937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.234713
• LogD (pH = 7.4): 4.234713
• Log P: 4.234713
• Molar Refractivity: 124.289 cm^3
• Polarizability: 48.732655 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