1-(8-methoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 221129
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: N1(c2c(C(=CC1(C)C)C)cccc2OC)C(=O)C
• Canonical SMILES: COc1cccc2c1N(C(=O)C)C(C=C2C)(C)C
• InChI: InChI=1S/C15H19NO2/c1-10-9-15(3,4)16(11(2)17)14-12(10)7-6-8-13(14)18-5/h6-9H,1-5H3
• InChIKey: ZJNHKLBWQKBABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(8-methoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(8-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone

Database IDs

• PubChem SID: 164277039
• PubChem CID: 16584709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2750401
• LogD (pH = 7.4): 2.2750401
• Log P: 2.2750401
• Molar Refractivity: 72.7123 cm^3
• Polarizability: 27.877562 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds