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

• ChemBase ID: 185402
• Molecular Formular: C20H19Cl3O4
• Molecular Mass: 429.72146
• Monoisotopic Mass: 428.03489213
• SMILES: O1C(c2c(C=C1c1ccc(cc1)OCC)cc(c(c2)OC)OC)C(Cl)(Cl)Cl
• Canonical SMILES: CCOc1ccc(cc1)C1=Cc2cc(OC)c(cc2C(O1)C(Cl)(Cl)Cl)OC
• InChI: InChI=1S/C20H19Cl3O4/c1-4-26-14-7-5-12(6-8-14)16-9-13-10-17(24-2)18(25-3)11-15(13)19(27-16)20(21,22)23/h5-11,19H,4H2,1-3H3
• InChIKey: FCBORSFOJOYKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241312
• PubChem CID: 2865752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.942312
• LogD (pH = 7.4): 4.942312
• Log P: 4.942312
• Molar Refractivity: 110.4738 cm^3
• Polarizability: 42.09614 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds