(2E)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one

• ChemBase ID: 213002
• Molecular Formular: C20H20ClNO3
• Molecular Mass: 357.8307
• Monoisotopic Mass: 357.11317119
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C20H20ClNO3/c1-24-18-11-15-9-10-22(13-16(15)12-19(18)25-2)20(23)8-5-14-3-6-17(21)7-4-14/h3-8,11-12H,9-10,13H2,1-2H3/b8-5+
• InChIKey: YQAWIYYDUSLWHB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164268912
• PubChem CID: 6236021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8295288
• LogD (pH = 7.4): 3.829559
• Log P: 3.8295596
• Molar Refractivity: 100.3289 cm^3
• Polarizability: 38.17396 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds