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

• ChemBase ID: 197362
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24O7/c1-3-28-22(25)12-11-20-16(2)19-10-9-18(13-21(19)31-24(20)27)29-15-23(26)30-14-17-7-5-4-6-8-17/h4-10,13H,3,11-12,14-15H2,1-2H3
• InChIKey: PHPRXVQZASEBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253272
• PubChem CID: 1750963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7405815
• LogD (pH = 7.4): 3.7405815
• Log P: 3.7405815
• Molar Refractivity: 112.5023 cm^3
• Polarizability: 44.092 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds