3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

• ChemBase ID: 185407
• Molecular Formular: C20H19Cl3O5
• Molecular Mass: 445.72086
• Monoisotopic Mass: 444.02980675
• SMILES: C1(=Cc2c(C(O1)C(Cl)(Cl)Cl)cc(c(c2)OC)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C1=Cc2cc(OC)c(cc2C(O1)C(Cl)(Cl)Cl)OC
• InChI: InChI=1S/C20H19Cl3O5/c1-24-12-5-6-13(15(9-12)25-2)16-7-11-8-17(26-3)18(27-4)10-14(11)19(28-16)20(21,22)23/h5-10,19H,1-4H3
• InChIKey: IFKZVLAQFBAJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

Database IDs

• PubChem SID: 164241317
• PubChem CID: 2865367

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4278326
• LogD (pH = 7.4): 4.4278326
• Log P: 4.4278326
• Molar Refractivity: 112.1884 cm^3
• Polarizability: 42.816097 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds