(2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 211850
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: N1(C(=O)/C=C/c2occc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)/C=C/c1ccco1
• InChI: InChI=1S/C18H19NO4/c1-21-16-10-13-7-8-19(12-14(13)11-17(16)22-2)18(20)6-5-15-4-3-9-23-15/h3-6,9-11H,7-8,12H2,1-2H3/b6-5+
• InChIKey: FSWQJDDVVKTNNM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(furan-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164267760
• PubChem CID: 6217331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2857373
• LogD (pH = 7.4): 2.285761
• Log P: 2.2857616
• Molar Refractivity: 87.915 cm^3
• Polarizability: 33.18747 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds