3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 199388
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H22O5/c1-5-24-18-8-6-7-9-19(18)27-22-15(4)26-20-12-16(25-13-14(2)3)10-11-17(20)21(22)23/h6-12H,2,5,13H2,1,3-4H3
• InChIKey: QNUAQCYHKGSWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-ethoxyphenoxy)-2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-4-one

Database IDs

• PubChem SID: 164255298
• PubChem CID: 1755246

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.444658
• LogD (pH = 7.4): 4.444658
• Log P: 4.444658
• Molar Refractivity: 104.4542 cm^3
• Polarizability: 39.87488 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds