(2E)-1-(6-methoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)but-2-en-1-one

• ChemBase ID: 186092
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: N1(c2c(C(=CC1(C)C)C)cc(cc2)OC)C(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)N1c2ccc(cc2C(=CC1(C)C)C)OC
• InChI: InChI=1S/C17H21NO2/c1-6-7-16(19)18-15-9-8-13(20-5)10-14(15)12(2)11-17(18,3)4/h6-11H,1-5H3/b7-6+
• InChIKey: BAFYXZITQBCROF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(6-methoxy-2,2,4-trimethyl-1,2-dihydroquinolin-1-yl)but-2-en-1-one
• IUPAC Traditional name: (2E)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)but-2-en-1-one

Database IDs

• PubChem SID: 164242002
• PubChem CID: 713607

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.417967
• LogD (pH = 7.4): 3.4179683
• Log P: 3.4179683
• Molar Refractivity: 83.0335 cm^3
• Polarizability: 31.324793 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds