(4E)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228892
• Molecular Formular: C25H24ClNO2
• Molecular Mass: 405.91656
• Monoisotopic Mass: 405.14955669
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1cc(Cl)ccc1)C(C)(C)C
• Canonical SMILES: Clc1cccc(c1)/C=C/1\CC(Cc2c1nc1ccccc1c2C(=O)O)C(C)(C)C
• InChI: InChI=1S/C25H24ClNO2/c1-25(2,3)17-13-16(11-15-7-6-8-18(26)12-15)23-20(14-17)22(24(28)29)19-9-4-5-10-21(19)27-23/h4-12,17H,13-14H2,1-3H3,(H,28,29)/b16-11+
• InChIKey: NWARGEGVLYRRED-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-2-tert-butyl-4-[(3-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 2-tert-Butyl-4-(3-chloro-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03476309
• PubChem SID: 164284802
• PubChem CID: 5897554

CALCULATED PROPERTIES

• Acid pKa: 3.5934293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.306343
• LogD (pH = 7.4): 3.8773825
• Log P: 7.095176
• Molar Refractivity: 117.4184 cm^3
• Polarizability: 46.425175 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 8.097

Product Information

• Purity: 95%