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

• ChemBase ID: 228885
• Molecular Formular: C24H23NO2
• Molecular Mass: 357.44492
• Monoisotopic Mass: 357.17287898
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(C(C)(C)C)cc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccc(cc3)C(C)(C)C)/c2nc2c1cccc2
• InChI: InChI=1S/C24H23NO2/c1-24(2,3)17-11-8-15(9-12-17)14-16-10-13-19-21(23(26)27)18-6-4-5-7-20(18)25-22(16)19/h4-9,11-12,14H,10,13H2,1-3H3,(H,26,27)/b16-14+
• InChIKey: HDOAWHDGWAGPFR-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654893
• PubChem SID: 164284795
• PubChem CID: 6516998

CALCULATED PROPERTIES

• Acid pKa: 3.5932746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4840136
• LogD (pH = 7.4): 3.0551302
• Log P: 6.2729883
• Molar Refractivity: 108.5052 cm^3
• Polarizability: 42.686413 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.805

Product Information

• Purity: 95%