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

• ChemBase ID: 202080
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)12-24-15-9-10-16-19(11-15)25-14(3)21(20(16)22)26-18-8-6-5-7-17(18)23-4/h5-11H,1,12H2,2-4H3
• InChIKey: DSYVPRXUVIITHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257990
• PubChem CID: 1763049

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.08785
• LogD (pH = 7.4): 4.08785
• Log P: 4.08785
• Molar Refractivity: 99.7056 cm^3
• Polarizability: 38.034138 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