2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(5-methylfuran-2-yl)ethan-1-one

• ChemBase ID: 212156
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C\1(=C\C(=O)c2oc(cc2)C)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3ccc(o3)C)/NCCc2cc1OC
• InChI: InChI=1S/C18H19NO4/c1-11-4-5-16(23-11)15(20)10-14-13-9-18(22-3)17(21-2)8-12(13)6-7-19-14/h4-5,8-10,19H,6-7H2,1-3H3/b14-10-
• InChIKey: ZRORIDKSZVNSTC-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1Z)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-ylidene]-1-(5-methylfuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1Z)-6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene]-1-(5-methylfuran-2-yl)ethanone

Database IDs

• PubChem SID: 164268066
• PubChem CID: 6235678

CALCULATED PROPERTIES

• Acid pKa: 15.86466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9127405
• LogD (pH = 7.4): 1.9164839
• Log P: 1.9165318
• Molar Refractivity: 88.978 cm^3
• Polarizability: 33.02174 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds