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

• ChemBase ID: 197388
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)12-24-16-8-9-18-19(11-16)25-14(3)21(20(18)22)26-17-7-5-6-15(10-17)23-4/h5-11H,1,12H2,2-4H3
• InChIKey: IVJDQMMVMBHQDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253298
• PubChem CID: 2937726

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: 38.032524 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