methyl 2-{4-methyl-2-oxo-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-3-yl}acetate

• ChemBase ID: 193930
• Molecular Formular: C27H22O6
• Molecular Mass: 442.45998
• Monoisotopic Mass: 442.14163842
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H22O6/c1-17-22-13-12-21(14-25(22)33-27(30)23(17)15-26(29)31-2)32-16-24(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3
• InChIKey: VRYGEFWOAVYKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-methyl-2-oxo-7-[2-oxo-2-(4-phenylphenyl)ethoxy]-2H-chromen-3-yl}acetate
• IUPAC Traditional name: methyl 2-{4-methyl-2-oxo-7-[2-oxo-2-(4-phenylphenyl)ethoxy]chromen-3-yl}acetate

Database IDs

• PubChem SID: 164249840
• PubChem CID: 1289426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.470302
• LogD (pH = 7.4): 4.470302
• Log P: 4.470302
• Molar Refractivity: 122.7243 cm^3
• Polarizability: 48.776703 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 16.681591

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds