7-(4-bromobutoxy)-1-(4-bromobutyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 162777
• Molecular Formular: C17H21Br2NO2
• Molecular Mass: 431.16214
• Monoisotopic Mass: 428.99390292
• SMILES: c1c2c(ccc1OCCCCBr)ccc(=O)n2CCCCBr
• Canonical SMILES: BrCCCCOc1ccc2c(c1)n(CCCCBr)c(=O)cc2
• InChI: InChI=1S/C17H21Br2NO2/c18-9-1-3-11-20-16-13-15(22-12-4-2-10-19)7-5-14(16)6-8-17(20)21/h5-8,13H,1-4,9-12H2
• InChIKey: HHWILAFYJFYBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-bromobutoxy)-1-(4-bromobutyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-(4-bromobutoxy)-1-(4-bromobutyl)quinolin-2-one
• Synonyms: 7-(4-Bromobutoxy)-1-(4-bromobutyl)-2(1H)-quinolinone; N-(4-Bromobutyl)-7-(4-bromobutoxy)-quinoline-2(1H)-one

Database IDs

• CAS Number: 1076199-56-8
• PubChem SID: 162256912
• PubChem CID: 53408291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.158152
• LogD (pH = 7.4): 4.158152
• Log P: 4.158152
• Molar Refractivity: 98.5319 cm^3
• Polarizability: 37.00441 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Peachy Solid