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

• ChemBase ID: 230736
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CC(C)Cc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C23H21NO3/c1-14-11-16(13-15-7-9-17(27-2)10-8-15)22-19(12-14)21(23(25)26)18-5-3-4-6-20(18)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/b16-13+
• InChIKey: RAEVJWCABIVQLE-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949001
• PubChem SID: 164286646
• PubChem CID: 5825874

CALCULATED PROPERTIES

• Acid pKa: 3.5937634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.513179
• LogD (pH = 7.4): 2.084097
• Log P: 5.3016677
• Molar Refractivity: 105.4521 cm^3
• Polarizability: 41.5611 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.976

Product Information

• Purity: 95%