2-(2-bromopropan-2-yl)-4-methoxy-2H,3H-furo[2,3-b]quinoline

• ChemBase ID: 82134
• Molecular Formular: C15H16BrNO2
• Molecular Mass: 322.19704
• Monoisotopic Mass: 321.03644076
• SMILES: n1c2c(c(c3ccccc13)OC)CC(O2)C(Br)(C)C
• Canonical SMILES: COc1c2CC(Oc2nc2c1cccc2)C(Br)(C)C
• InChI: InChI=1S/C15H16BrNO2/c1-15(2,16)12-8-10-13(18-3)9-6-4-5-7-11(9)17-14(10)19-12/h4-7,12H,8H2,1-3H3
• InChIKey: ZDQKYJATGXFLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromopropan-2-yl)-4-methoxy-2H,3H-furo[2,3-b]quinoline
• IUPAC Traditional name: 2-(2-bromopropan-2-yl)-4-methoxy-2H,3H-furo[2,3-b]quinoline
• Synonyms: 2-(1-bromo-1-methylethyl)-4-methoxy-2,3-dihydrofuro[2,3-b]quinoline

Database IDs

• MDL Number: MFCD01312586
• PubChem SID: 162069253
• PubChem CID: 2778136

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0414414
• LogD (pH = 7.4): 4.056611
• Log P: 4.056808
• Molar Refractivity: 77.5828 cm^3
• Polarizability: 31.142307 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true