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

• ChemBase ID: 185395
• Molecular Formular: C19H17Cl3O4
• Molecular Mass: 415.69488
• Monoisotopic Mass: 414.01924206
• SMILES: O1C(c2c(C=C1c1ccc(cc1)OC)cc(c(c2)OC)OC)C(Cl)(Cl)Cl
• Canonical SMILES: COc1ccc(cc1)C1=Cc2cc(OC)c(cc2C(O1)C(Cl)(Cl)Cl)OC
• InChI: InChI=1S/C19H17Cl3O4/c1-23-13-6-4-11(5-7-13)15-8-12-9-16(24-2)17(25-3)10-14(12)18(26-15)19(20,21)22/h4-10,18H,1-3H3
• InChIKey: XVCSLOSAHBGHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241305
• PubChem CID: 2865315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.585504
• LogD (pH = 7.4): 4.585504
• Log P: 4.585504
• Molar Refractivity: 105.7252 cm^3
• Polarizability: 40.266087 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds