3-(2,5-dimethoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 213448
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)OC
• InChI: InChI=1S/C22H22O5/c1-13(2)12-26-16-6-8-17-14(3)21(22(23)27-20(17)11-16)18-10-15(24-4)7-9-19(18)25-5/h6-11H,1,12H2,2-5H3
• InChIKey: DKIIIHOCLANERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164269358
• PubChem CID: 4967337

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2524395
• LogD (pH = 7.4): 4.2524395
• Log P: 4.2524395
• Molar Refractivity: 103.117 cm^3
• Polarizability: 40.030888 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds