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

• ChemBase ID: 228874
• Molecular Formular: C26H27NO3
• Molecular Mass: 401.49748
• Monoisotopic Mass: 401.19909373
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccc(cc1)OC)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CC(Cc2c1nc1ccccc1c2C(=O)O)C(C)(C)C
• InChI: InChI=1S/C26H27NO3/c1-26(2,3)18-14-17(13-16-9-11-19(30-4)12-10-16)24-21(15-18)23(25(28)29)20-7-5-6-8-22(20)27-24/h5-13,18H,14-15H2,1-4H3,(H,28,29)/b17-13+
• InChIKey: GAPWIIRKBBTHQT-GHRIWEEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06654890
• PubChem SID: 164284784
• PubChem CID: 6247099

CALCULATED PROPERTIES

• Acid pKa: 3.5934691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.544627
• LogD (pH = 7.4): 3.1156666
• Log P: 6.3334064
• Molar Refractivity: 119.0768 cm^3
• Polarizability: 47.09871 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.303

Product Information

• Purity: 95%