ethyl 3-[7-(benzyloxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase ID: 198233
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C22H22O5/c1-3-25-21(23)12-11-19-15(2)18-10-9-17(13-20(18)27-22(19)24)26-14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: HFUMKJYEUDSDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[7-(benzyloxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC Traditional name: ethyl 3-[7-(benzyloxy)-4-methyl-2-oxochromen-3-yl]propanoate

Database IDs

• PubChem SID: 164254143
• PubChem CID: 1752744

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.116704
• LogD (pH = 7.4): 4.116704
• Log P: 4.116704
• Molar Refractivity: 101.6486 cm^3
• Polarizability: 39.61818 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds