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

• ChemBase ID: 228898
• Molecular Formular: C20H14ClNO2
• Molecular Mass: 335.78366
• Monoisotopic Mass: 335.07130637
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C20H14ClNO2/c21-16-7-3-1-5-12(16)11-13-9-10-15-18(20(23)24)14-6-2-4-8-17(14)22-19(13)15/h1-8,11H,9-10H2,(H,23,24)/b13-11+
• InChIKey: DBLZUTWTBPGNJZ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152769
• PubChem SID: 164284808
• PubChem CID: 6516600

CALCULATED PROPERTIES

• Acid pKa: 3.592903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5429995
• LogD (pH = 7.4): 2.1141162
• Log P: 5.3324757
• Molar Refractivity: 94.6441 cm^3
• Polarizability: 37.20633 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.692

Product Information

• Purity: 95%