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

• ChemBase ID: 195194
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H22O5/c1-5-17-13(2)18-9-10-20(14(3)21(18)27-22(17)24)26-12-19(23)15-7-6-8-16(11-15)25-4/h6-11H,5,12H2,1-4H3
• InChIKey: LWYHXGDMMAYKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251104
• PubChem CID: 1798868

CALCULATED PROPERTIES

• Acid pKa: 16.546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3531747
• LogD (pH = 7.4): 4.3531747
• Log P: 4.3531747
• Molar Refractivity: 102.658 cm^3
• Polarizability: 39.509476 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