4-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

• ChemBase ID: 195005
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)c1cc(OC)ccc1
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H20O5/c1-4-14-11-20(23)26-21-13(2)19(9-8-17(14)21)25-12-18(22)15-6-5-7-16(10-15)24-3/h5-11H,4,12H2,1-3H3
• InChIKey: ULLKFBQJYADEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-8-methylchromen-2-one

Database IDs

• PubChem SID: 164250915
• PubChem CID: 1332133

CALCULATED PROPERTIES

• Acid pKa: 16.546112
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9576242
• LogD (pH = 7.4): 3.9576242
• Log P: 3.9576242
• Molar Refractivity: 98.3009 cm^3
• Polarizability: 37.669716 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