(3E)-3-[(4-chlorophenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228905
• Molecular Formular: C20H14ClNO2
• Molecular Mass: 335.78366
• Monoisotopic Mass: 335.07130637
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C20H14ClNO2/c21-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)22-19(13)16/h1-6,8-9,11H,7,10H2,(H,23,24)/b13-11+
• InChIKey: KVJSBURZPOBEQI-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-chlorophenyl)methylidene]-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-[(4-chlorophenyl)methylidene]-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-(4-Chloro-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03651682
• PubChem SID: 164284815
• PubChem CID: 6172013

CALCULATED PROPERTIES

• Acid pKa: 3.5932672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.543002
• LogD (pH = 7.4): 2.1141186
• Log P: 5.3319864
• Molar Refractivity: 94.6441 cm^3
• Polarizability: 37.198914 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%