ethyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate

• ChemBase ID: 188529
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)OCC)C)c1ccccc1
• Canonical SMILES: CCOC(=O)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C20H18O5/c1-3-23-19(22)12-24-16-9-13(2)10-17-20(16)15(11-18(21)25-17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3
• InChIKey: YFLUSQIYDABCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate
• IUPAC Traditional name: ethyl 2-[(7-methyl-2-oxo-4-phenylchromen-5-yl)oxy]acetate

Database IDs

• PubChem SID: 164244439
• PubChem CID: 2891754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5529935
• LogD (pH = 7.4): 3.5529935
• Log P: 3.5529935
• Molar Refractivity: 102.208 cm^3
• Polarizability: 35.85914 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds