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

• ChemBase ID: 211103
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: c1(oc2c(c1)cccc2)C(=O)/C=C\1/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2/C(=C/C(=O)c3cc4c(o3)cccc4)/NCCc2cc1OC
• InChI: InChI=1S/C21H19NO4/c1-24-20-9-13-7-8-22-16(15(13)11-21(20)25-2)12-17(23)19-10-14-5-3-4-6-18(14)26-19/h3-6,9-12,22H,7-8H2,1-2H3/b16-12-
• InChIKey: YRUFSUOCKZEDTH-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267013
• PubChem CID: 16403662

CALCULATED PROPERTIES

• Acid pKa: 15.488959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.732688
• LogD (pH = 7.4): 2.7358084
• Log P: 2.7358484
• Molar Refractivity: 100.156 cm^3
• Polarizability: 38.762184 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds