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

• ChemBase ID: 228879
• Molecular Formular: C21H17NO2
• Molecular Mass: 315.36518
• Monoisotopic Mass: 315.12592879
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H17NO2/c1-13-6-8-14(9-7-13)12-15-10-11-17-19(21(23)24)16-4-2-3-5-18(16)22-20(15)17/h2-9,12H,10-11H2,1H3,(H,23,24)/b15-12+
• InChIKey: AQZUAQLERJKCMY-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654892
• PubChem SID: 164284789
• PubChem CID: 6533511

CALCULATED PROPERTIES

• Acid pKa: 3.5932767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4523785
• LogD (pH = 7.4): 2.0234954
• Log P: 5.2413507
• Molar Refractivity: 94.8805 cm^3
• Polarizability: 37.149 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.478

Product Information

• Purity: 95%