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

• ChemBase ID: 211432
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: N1(C(=C)c2c(cc(c(c2)OC)OC)CC1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21NO3/c1-15-18-14-20(25-3)19(24-2)13-17(18)11-12-22(15)21(23)10-9-16-7-5-4-6-8-16/h4-10,13-14H,1,11-12H2,2-3H3/b10-9+
• InChIKey: PBMCAYBVJLZKPT-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6,7-dimethoxy-1-methylidene-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6,7-dimethoxy-1-methylidene-3,4-dihydroisoquinolin-2-yl)-3-phenylprop-2-en-1-one

Database IDs

• PubChem SID: 164267342
• PubChem CID: 6217164

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4457207
• LogD (pH = 7.4): 3.4457207
• Log P: 3.4457207
• Molar Refractivity: 100.2868 cm^3
• Polarizability: 37.99355 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds