(4E)-4-[(4-fluorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228891
• Molecular Formular: C21H16FNO2
• Molecular Mass: 333.3556432
• Monoisotopic Mass: 333.11650698
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(F)cc1)C(=O)O)cccc3
• Canonical SMILES: Fc1ccc(cc1)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H16FNO2/c22-15-10-8-13(9-11-15)12-14-4-3-6-17-19(21(24)25)16-5-1-2-7-18(16)23-20(14)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)/b14-12+
• InChIKey: DFJBOLNIHJRSHP-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-fluorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-(4-Fluoro-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03476376
• PubChem SID: 164284801
• PubChem CID: 5897553

CALCULATED PROPERTIES

• Acid pKa: 3.5949774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.527274
• LogD (pH = 7.4): 2.0977097
• Log P: 5.314546
• Molar Refractivity: 94.6567 cm^3
• Polarizability: 36.824245 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.681

Product Information

• Purity: 95%