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

• ChemBase ID: 197230
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC=C(C)C)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C21H20O5/c1-14(2)10-11-24-15-8-9-16-19(12-15)25-13-20(21(16)22)26-18-7-5-4-6-17(18)23-3/h4-10,12-13H,11H2,1-3H3
• InChIKey: NMUWVACLMPYVQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253140
• PubChem CID: 1300348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2724123
• LogD (pH = 7.4): 4.2724123
• Log P: 4.2724123
• Molar Refractivity: 99.56 cm^3
• Polarizability: 38.03441 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds