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

• ChemBase ID: 228881
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc(c(c(c1)OC)OC)OC)C(=O)O)cccc3
• Canonical SMILES: COc1cc(/C=C/2\CCCc3c2nc2ccccc2c3C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C24H23NO5/c1-28-19-12-14(13-20(29-2)23(19)30-3)11-15-7-6-9-17-21(24(26)27)16-8-4-5-10-18(16)25-22(15)17/h4-5,8,10-13H,6-7,9H2,1-3H3,(H,26,27)/b15-11+
• InChIKey: QCQQUVYMWQPHRO-RVDMUPIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478305
• PubChem SID: 164284791
• PubChem CID: 6247122

CALCULATED PROPERTIES

• Acid pKa: 3.5948994
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9115582
• LogD (pH = 7.4): 1.4819936
• Log P: 4.6989355
• Molar Refractivity: 113.8299 cm^3
• Polarizability: 44.727535 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.838

Product Information

• Purity: 95%