(3E)-3-{[4-(dimethylamino)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228880
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(N(C)C)cc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccc(cc3)N(C)C)/c2nc2c1cccc2
• InChI: InChI=1S/C22H20N2O2/c1-24(2)16-10-7-14(8-11-16)13-15-9-12-18-20(22(25)26)17-5-3-4-6-19(17)23-21(15)18/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,26)/b15-13+
• InChIKey: AVUQSBUWLFDCRI-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[4-(dimethylamino)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-{[4-(dimethylamino)phenyl]methylidene}-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-(4-Dimethylamino-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03478235
• PubChem SID: 164284790
• PubChem CID: 6533512

CALCULATED PROPERTIES

• Acid pKa: 3.5606713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0080075
• LogD (pH = 7.4): 1.6278273
• Log P: 3.619501
• Molar Refractivity: 104.2679 cm^3
• Polarizability: 40.192776 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.144

Product Information

• Purity: 95%