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

• ChemBase ID: 212720
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C\1(=C\C(=O)c2cc3c(OCCO3)cc2)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2CCN/C(=C\C(=O)c3ccc4c(c3)OCCO4)/c2cc1OC
• InChI: InChI=1S/C21H21NO5/c1-24-19-9-13-5-6-22-16(15(13)11-20(19)25-2)12-17(23)14-3-4-18-21(10-14)27-8-7-26-18/h3-4,9-12,22H,5-8H2,1-2H3/b16-12-
• InChIKey: IIVAIXBXETZHDO-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268630
• PubChem CID: 6532958

CALCULATED PROPERTIES

• Acid pKa: 17.429663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1529467
• LogD (pH = 7.4): 2.1696393
• Log P: 2.1698563
• Molar Refractivity: 102.3948 cm^3
• Polarizability: 38.692184 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds