methyl 2-[4-methyl-2-oxo-7-(2-oxo-2-phenylethoxy)-2H-chromen-3-yl]acetate

• ChemBase ID: 194586
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C21H18O6/c1-13-16-9-8-15(26-12-18(22)14-6-4-3-5-7-14)10-19(16)27-21(24)17(13)11-20(23)25-2/h3-10H,11-12H2,1-2H3
• InChIKey: DTBRXBWCRWFKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250496
• PubChem CID: 1748172

CALCULATED PROPERTIES

• Acid pKa: 16.687185
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8230767
• LogD (pH = 7.4): 2.8230767
• Log P: 2.8230767
• Molar Refractivity: 97.5881 cm^3
• Polarizability: 37.851646 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds