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

• ChemBase ID: 228876
• Molecular Formular: C20H13Cl2NO2
• Molecular Mass: 370.22872
• Monoisotopic Mass: 369.03233402
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccc(c(c3)Cl)Cl)/c2nc2c1cccc2
• InChI: InChI=1S/C20H13Cl2NO2/c21-15-8-5-11(10-16(15)22)9-12-6-7-14-18(20(24)25)13-3-1-2-4-17(13)23-19(12)14/h1-5,8-10H,6-7H2,(H,24,25)/b12-9+
• InChIKey: SUQNGDIEEBYGGF-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478234
• PubChem SID: 164284786
• PubChem CID: 6247101

CALCULATED PROPERTIES

• Acid pKa: 3.5932443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1470466
• LogD (pH = 7.4): 2.7181633
• Log P: 5.9360623
• Molar Refractivity: 99.4489 cm^3
• Polarizability: 39.085056 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 6.285

Product Information

• Purity: 95%