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

• ChemBase ID: 213081
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C\1(=C\C(=O)c2cc(c(cc2)OCC)OC)/c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)/C=C/1\NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C22H25NO5/c1-5-28-19-7-6-15(11-20(19)25-2)18(24)13-17-16-12-22(27-4)21(26-3)10-14(16)8-9-23-17/h6-7,10-13,23H,5,8-9H2,1-4H3/b17-13-
• InChIKey: ATUDJUAFRDKTND-LGMDPLHJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268991
• PubChem CID: 6236050

CALCULATED PROPERTIES

• Acid pKa: 17.434507
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.681245
• LogD (pH = 7.4): 2.6979718
• Log P: 2.6981893
• Molar Refractivity: 109.1124 cm^3
• Polarizability: 41.255333 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds