(3E)-3-{[2-(carboxymethoxy)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 228889
• Molecular Formular: C22H17NO5
• Molecular Mass: 375.37408
• Monoisotopic Mass: 375.11067265
• SMILES: c12c(c(c3c(n1)cccc3)C(=O)O)CC/C/2=C\c1c(OCC(=O)O)cccc1
• Canonical SMILES: OC(=O)COc1ccccc1/C=C/1\CCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C22H17NO5/c24-19(25)12-28-18-8-4-1-5-13(18)11-14-9-10-16-20(22(26)27)15-6-2-3-7-17(15)23-21(14)16/h1-8,11H,9-10,12H2,(H,24,25)(H,26,27)/b14-11+
• InChIKey: KMYUIROGSMBLNN-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-{[2-(carboxymethoxy)phenyl]methylidene}-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: (3E)-3-{[2-(carboxymethoxy)phenyl]methylidene}-1H,2H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 3-(2-Carboxymethoxy-benzylidene)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD03957577
• PubChem SID: 164284799
• PubChem CID: 6517002

CALCULATED PROPERTIES

• Acid pKa: 3.2488086
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2755654
• LogD (pH = 7.4): -2.5424495
• Log P: 3.9943874
• Molar Refractivity: 102.3871 cm^3
• Polarizability: 40.19977 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.187

Product Information

• Purity: 95%