(2E)-3-phenyl-1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)prop-2-en-1-one

• ChemBase ID: 182683
• Molecular Formular: C21H21NO
• Molecular Mass: 303.39754
• Monoisotopic Mass: 303.1623143
• SMILES: N1(C(C=C(c2c1cccc2)C)(C)C)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CC1=CC(C)(C)N(c2c1cccc2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21NO/c1-16-15-21(2,3)22(19-12-8-7-11-18(16)19)20(23)14-13-17-9-5-4-6-10-17/h4-15H,1-3H3/b14-13+
• InChIKey: PTPCMHZGEKZVGP-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-1-(2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164238593
• PubChem CID: 1377908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.792143
• LogD (pH = 7.4): 4.7921433
• Log P: 4.7921433
• Molar Refractivity: 96.6653 cm^3
• Polarizability: 36.696434 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds