2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-phenylethan-1-one

• ChemBase ID: 215091
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: C\1(=C\C(=O)c2ccccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccccc3)/NCCc2cc1OC
• InChI: InChI=1S/C19H19NO3/c1-22-18-10-14-8-9-20-16(15(14)11-19(18)23-2)12-17(21)13-6-4-3-5-7-13/h3-7,10-12,20H,8-9H2,1-2H3/b16-12-
• InChIKey: FCOPMRBNESHYJK-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-phenylethan-1-one
• IUPAC Traditional name: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-phenylethanone

Database IDs

• PubChem SID: 164271001
• PubChem CID: 11358771

CALCULATED PROPERTIES

• Acid pKa: 17.39151
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6400988
• LogD (pH = 7.4): 2.6565106
• Log P: 2.656724
• Molar Refractivity: 91.4374 cm^3
• Polarizability: 34.374176 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds