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

• ChemBase ID: 212265
• Molecular Formular: C21H20O5
• Molecular Mass: 352.3805
• Monoisotopic Mass: 352.13107374
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=C)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1cc2ccc(cc2oc1=O)OCC(=C)C
• InChI: InChI=1S/C21H20O5/c1-13(2)12-25-16-6-5-14-9-18(21(22)26-19(14)11-16)17-8-7-15(23-3)10-20(17)24-4/h5-11H,1,12H2,2-4H3
• InChIKey: VUISACKHMQZIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268175
• PubChem CID: 4964532

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9530447
• LogD (pH = 7.4): 3.9530447
• Log P: 3.9530447
• Molar Refractivity: 98.835 cm^3
• Polarizability: 38.190872 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