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

• ChemBase ID: 210980
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C\1(=C\C(=O)c2cc(OC)ccc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C20H21NO4/c1-23-15-6-4-5-14(9-15)18(22)12-17-16-11-20(25-3)19(24-2)10-13(16)7-8-21-17/h4-6,9-12,21H,7-8H2,1-3H3/b17-12-
• InChIKey: GGANUQOGQFRQCB-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266890
• PubChem CID: 6216967

CALCULATED PROPERTIES

• Acid pKa: 17.245853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4837167
• LogD (pH = 7.4): 2.498856
• Log P: 2.4990525
• Molar Refractivity: 97.9006 cm^3
• Polarizability: 36.890682 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds