1-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline

• ChemBase ID: 185524
• Molecular Formular: C19H20ClNO2
• Molecular Mass: 329.8206
• Monoisotopic Mass: 329.11825657
• SMILES: C1(=NC(Cc2c1cc(c(c2)OC)OC)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C19H20ClNO2/c1-19(2)11-13-9-16(22-3)17(23-4)10-15(13)18(21-19)12-5-7-14(20)8-6-12/h5-10H,11H2,1-4H3
• InChIKey: VNLSVJYUZWXTAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-(4-chlorophenyl)-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline

Database IDs

• PubChem SID: 164241434
• PubChem CID: 929035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5524755
• LogD (pH = 7.4): 4.6925654
• Log P: 4.694679
• Molar Refractivity: 93.6851 cm^3
• Polarizability: 35.92183 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds