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

• ChemBase ID: 228915
• Molecular Formular: C18H13NO3
• Molecular Mass: 291.30072
• Monoisotopic Mass: 291.08954328
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1occc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3ccco3)/c2nc2c1cccc2
• InChI: InChI=1S/C18H13NO3/c20-18(21)16-13-5-1-2-6-15(13)19-17-11(7-8-14(16)17)10-12-4-3-9-22-12/h1-6,9-10H,7-8H2,(H,20,21)/b11-10+
• InChIKey: XKJDVMNUZMIEAT-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653092
• PubChem SID: 164284825
• PubChem CID: 6177031

CALCULATED PROPERTIES

• Acid pKa: 3.5891595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.999126
• LogD (pH = 7.4): 0.57027745
• Log P: 3.9235115
• Molar Refractivity: 82.2302 cm^3
• Polarizability: 32.200348 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.155

Product Information

• Purity: 95%