5-(4-fluorophenyl)-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline

• ChemBase ID: 16819
• Molecular Formular: C18H18FNO
• Molecular Mass: 283.3400232
• Monoisotopic Mass: 283.13724242
• SMILES: C12C(c3ccc(cc3)F)Nc3c(C1OCCC2)cccc3
• Canonical SMILES: Fc1ccc(cc1)C1Nc2ccccc2C2C1CCCO2
• InChI: InChI=1S/C18H18FNO/c19-13-9-7-12(8-10-13)17-15-5-3-11-21-18(15)14-4-1-2-6-16(14)20-17/h1-2,4,6-10,15,17-18,20H,3,5,11H2
• InChIKey: JTHJSVUIZWYLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• IUPAC Traditional name: 5-(4-fluorophenyl)-2H,3H,4H,4aH,5H,6H,10bH-pyrano[3,2-c]quinoline
• Synonyms: 5-(4-Fluoro-phenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

Database IDs

• MDL Number: MFCD07186348
• PubChem SID: 160980126
• PubChem CID: 3154690

CALCULATED PROPERTIES

• Acid pKa: 18.059464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6466026
• LogD (pH = 7.4): 3.6472952
• Log P: 3.647304
• Molar Refractivity: 82.1705 cm^3
• Polarizability: 30.984884 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false