methyl 2-(4-fluorophenyl)quinoline-4-carboxylate

• ChemBase ID: 250904
• Molecular Formular: C17H12FNO2
• Molecular Mass: 281.2810832
• Monoisotopic Mass: 281.08520685
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C17H12FNO2/c1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15/h2-10H,1H3
• InChIKey: JLPCIFSCLMVANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
• IUPAC Traditional name: methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
• Synonyms: methyl 2-(4-fluorophenyl)quinoline-4-carboxylate

Database IDs

• MDL Number: MFCD02149496
• PubChem SID: 164306814
• PubChem CID: 3588153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.309899
• LogD (pH = 7.4): 4.310152
• Log P: 4.310155
• Molar Refractivity: 76.9852 cm^3
• Polarizability: 31.988007 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.398

Product Information

• Purity: 95%