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

• ChemBase ID: 228912
• Molecular Formular: C20H15NO3
• Molecular Mass: 317.338
• Monoisotopic Mass: 317.10519335
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C20H15NO3/c22-14-8-5-12(6-9-14)11-13-7-10-16-18(20(23)24)15-3-1-2-4-17(15)21-19(13)16/h1-6,8-9,11,22H,7,10H2,(H,23,24)/b13-11+
• InChIKey: RLRNPHISVAQKAJ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653095
• PubChem SID: 164284822
• PubChem CID: 5908804

CALCULATED PROPERTIES

• Acid pKa: 3.5932827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.635343
• LogD (pH = 7.4): 1.2026486
• Log P: 4.424355
• Molar Refractivity: 91.8202 cm^3
• Polarizability: 35.950813 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.312

Product Information

• Purity: 95%