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

• ChemBase ID: 228849
• Molecular Formular: C22H19NO4
• Molecular Mass: 361.39056
• Monoisotopic Mass: 361.13140809
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C22H19NO4/c1-26-18-10-7-13(12-19(18)27-2)11-14-8-9-16-20(22(24)25)15-5-3-4-6-17(15)23-21(14)16/h3-7,10-12H,8-9H2,1-2H3,(H,24,25)/b14-11+
• InChIKey: ITWSNYABEWGWGX-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152487
• PubChem SID: 164284759
• PubChem CID: 6533452

CALCULATED PROPERTIES

• Acid pKa: 3.593241
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6236145
• LogD (pH = 7.4): 1.1947312
• Log P: 4.412635
• Molar Refractivity: 102.7657 cm^3
• Polarizability: 40.37218 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.637

Product Information

• Purity: 95%