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

• ChemBase ID: 228886
• Molecular Formular: C26H19NO3
• Molecular Mass: 393.43396
• Monoisotopic Mass: 393.13649347
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: OC(=O)c1c2CC/C(=C\c3cccc(c3)Oc3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C26H19NO3/c28-26(29)24-21-11-4-5-12-23(21)27-25-18(13-14-22(24)25)15-17-7-6-10-20(16-17)30-19-8-2-1-3-9-19/h1-12,15-16H,13-14H2,(H,28,29)/b18-15+
• InChIKey: QSWDAWGZMHQXGM-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964199
• PubChem SID: 164284796
• PubChem CID: 6516999

CALCULATED PROPERTIES

• Acid pKa: 3.5932248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4392443
• LogD (pH = 7.4): 3.010361
• Log P: 6.2282863
• Molar Refractivity: 116.0801 cm^3
• Polarizability: 45.71158 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.077

Product Information

• Purity: 95%