(4E)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228902
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1cc(c(c(c1)OC)OC)OC)C(C)(C)C
• Canonical SMILES: COc1cc(/C=C/2\CC(Cc3c2nc2ccccc2c3C(=O)O)C(C)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C28H31NO5/c1-28(2,3)18-14-17(11-16-12-22(32-4)26(34-6)23(13-16)33-5)25-20(15-18)24(27(30)31)19-9-7-8-10-21(19)29-25/h7-13,18H,14-15H2,1-6H3,(H,30,31)/b17-11+
• InChIKey: PDCDFNNJERUDRI-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 2-tert-Butyl-4-(3,4,5-trimethoxy-benzylidene)-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD06328010
• PubChem SID: 164284812
• PubChem CID: 5935064

CALCULATED PROPERTIES

• Acid pKa: 3.5933857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.229285
• LogD (pH = 7.4): 2.8003237
• Log P: 6.018176
• Molar Refractivity: 132.0032 cm^3
• Polarizability: 52.100414 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 6.684

Product Information

• Purity: 95%