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

• ChemBase ID: 199204
• Molecular Formular: C23H24O5
• Molecular Mass: 380.43366
• Monoisotopic Mass: 380.16237387
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C23H24O5/c1-5-25-19-8-6-7-9-20(19)28-23-16(4)27-21-14-17(26-13-12-15(2)3)10-11-18(21)22(23)24/h6-12,14H,5,13H2,1-4H3
• InChIKey: FWYROMLYKPDXCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255114
• PubChem CID: 1754636

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.831293
• LogD (pH = 7.4): 4.831293
• Log P: 4.831293
• Molar Refractivity: 110.1277 cm^3
• Polarizability: 41.716278 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