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

• ChemBase ID: 195052
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1cc(OC)ccc1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C21H20O5/c1-4-17-13(2)18-9-8-16(11-20(18)26-21(17)23)25-12-19(22)14-6-5-7-15(10-14)24-3/h5-11H,4,12H2,1-3H3
• InChIKey: UMKTWDWUHKAZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250962
• PubChem CID: 1307332

CALCULATED PROPERTIES

• Acid pKa: 16.54219
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8397532
• LogD (pH = 7.4): 3.8397532
• Log P: 3.8397532
• Molar Refractivity: 97.6168 cm^3
• Polarizability: 37.743916 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