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

• ChemBase ID: 228854
• Molecular Formular: C21H17NO3
• Molecular Mass: 331.36458
• Monoisotopic Mass: 331.12084341
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C21H17NO3/c1-25-15-9-6-13(7-10-15)12-14-8-11-17-19(21(23)24)16-4-2-3-5-18(16)22-20(14)17/h2-7,9-10,12H,8,11H2,1H3,(H,23,24)/b14-12+
• InChIKey: ZDXPPQLCLKFYBQ-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02725441
• PubChem SID: 164284764
• PubChem CID: 6533457

CALCULATED PROPERTIES

• Acid pKa: 3.5932825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7812858
• LogD (pH = 7.4): 1.3524027
• Log P: 4.57025
• Molar Refractivity: 96.3025 cm^3
• Polarizability: 37.869835 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.898

Product Information

• Purity: 95%