(3E)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228875
• Molecular Formular: C21H15NO4
• Molecular Mass: 345.3481
• Monoisotopic Mass: 345.10010797
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccc4c(c3)OCO4)/c2nc2c1cccc2
• InChI: InChI=1S/C21H15NO4/c23-21(24)19-14-3-1-2-4-16(14)22-20-13(6-7-15(19)20)9-12-5-8-17-18(10-12)26-11-25-17/h1-5,8-10H,6-7,11H2,(H,23,24)/b13-9+
• InChIKey: FQUAQJOMDCUQHG-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-(2H-1,3-benzodioxol-5-ylmethylidene)-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-Benzo[1,3]dioxol-5-ylmethylene-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03478233
• PubChem SID: 164284785
• PubChem CID: 6247100

CALCULATED PROPERTIES

• Acid pKa: 3.593239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5621905
• LogD (pH = 7.4): 1.1333072
• Log P: 4.3512135
• Molar Refractivity: 95.6062 cm^3
• Polarizability: 37.793415 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.544

Product Information

• Purity: 95%