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

• ChemBase ID: 228847
• Molecular Formular: C20H15NO2
• Molecular Mass: 301.3386
• Monoisotopic Mass: 301.11027873
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccccc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C20H15NO2/c22-20(23)18-15-8-4-5-9-17(15)21-19-14(10-11-16(18)19)12-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,22,23)/b14-12+
• InChIKey: YOJABMSUQZRPTE-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(phenylmethylidene)-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-(phenylmethylidene)-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-Benzylidene-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03152477
• PubChem SID: 164284757
• PubChem CID: 6533451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9389572
• LogD (pH = 7.4): 1.5100739
• Log P: 4.727942
• Molar Refractivity: 89.8393 cm^3
• Polarizability: 35.38325 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5932672

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 4.979

Product Information

• Purity: 95%