ethyl 2-(1-bromo-1-chloroethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylate

• ChemBase ID: 186474
• Molecular Formular: C17H17BrClNO3
• Molecular Mass: 398.67878
• Monoisotopic Mass: 397.00803309
• SMILES: c12c(c(nc3c2cc(C(=O)OCC)cc3)C)CC(O1)C(Br)(Cl)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c1OC(Cc1c(n2)C)C(Br)(Cl)C
• InChI: InChI=1S/C17H17BrClNO3/c1-4-22-16(21)10-5-6-13-12(7-10)15-11(9(2)20-13)8-14(23-15)17(3,18)19/h5-7,14H,4,8H2,1-3H3
• InChIKey: DAXNGEUIXDPMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-bromo-1-chloroethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylate
• IUPAC Traditional name: ethyl 2-(1-bromo-1-chloroethyl)-4-methyl-2H,3H-furo[3,2-c]quinoline-8-carboxylate

Database IDs

• PubChem SID: 164242384
• PubChem CID: 2869243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3128052
• LogD (pH = 7.4): 4.100555
• Log P: 4.1328545
• Molar Refractivity: 93.0235 cm^3
• Polarizability: 36.739063 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds