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

• ChemBase ID: 199240
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)11-25-15-6-7-16-19(10-15)26-12-17(21(16)22)14-5-8-18(23-3)20(9-14)24-4/h5-10,12H,1,11H2,2-4H3
• InChIKey: ILZYICTWWMJPBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255150
• PubChem CID: 1754738

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8391657
• LogD (pH = 7.4): 3.8391657
• Log P: 3.8391657
• Molar Refractivity: 98.5745 cm^3
• Polarizability: 38.10255 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