1-phenyl-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one

• ChemBase ID: 184690
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: C\1(=C/C(=O)c2ccccc2)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: O=C(c1ccccc1)/C=C\1/c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C20H21NO/c1-20(2)14-16-11-7-8-12-17(16)18(21(20)3)13-19(22)15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/b18-13-
• InChIKey: HMXZVNOTUQZVFJ-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]ethan-1-one
• IUPAC Traditional name: 1-phenyl-2-[(1Z)-2,3,3-trimethyl-4H-isoquinolin-1-ylidene]ethanone

Database IDs

• PubChem SID: 164240600
• PubChem CID: 1721586

CALCULATED PROPERTIES

• Acid pKa: 17.282766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2033627
• LogD (pH = 7.4): 4.02027
• Log P: 4.052266
• Molar Refractivity: 92.8627 cm^3
• Polarizability: 34.91423 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds