(3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228884
• Molecular Formular: C20H13ClFNO2
• Molecular Mass: 353.7741232
• Monoisotopic Mass: 353.06188456
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1c(F)cccc1Cl
• Canonical SMILES: Fc1cccc(c1/C=C/1\CCc2c1nc1ccccc1c2C(=O)O)Cl
• InChI: InChI=1S/C20H13ClFNO2/c21-15-5-3-6-16(22)14(15)10-11-8-9-13-18(20(24)25)12-4-1-2-7-17(12)23-19(11)13/h1-7,10H,8-9H2,(H,24,25)/b11-10+
• InChIKey: GCWVEUXRHJDYRU-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-[(2-chloro-6-fluorophenyl)methylidene]-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-(2-Chloro-6-fluoro-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03478236
• PubChem SID: 164284794
• PubChem CID: 5897541

CALCULATED PROPERTIES

• Acid pKa: 3.5922105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6856964
• LogD (pH = 7.4): 2.2568138
• Log P: 5.4761066
• Molar Refractivity: 94.8605 cm^3
• Polarizability: 36.85501 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 5.835

Product Information

• Purity: 95%