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

• ChemBase ID: 228846
• Molecular Formular: C23H21NO4
• Molecular Mass: 375.41714
• Monoisotopic Mass: 375.14705816
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1cc(c(cc1)OC)OC)C(=O)O)cccc3
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\CCCc2c1nc1ccccc1c2C(=O)O
• InChI: InChI=1S/C23H21NO4/c1-27-19-11-10-14(13-20(19)28-2)12-15-6-5-8-17-21(23(25)26)16-7-3-4-9-18(16)24-22(15)17/h3-4,7,9-13H,5-6,8H2,1-2H3,(H,25,26)/b15-12+
• InChIKey: WHJKJQHHFCBZKD-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152486
• PubChem SID: 164284756
• PubChem CID: 6533450

CALCULATED PROPERTIES

• Acid pKa: 3.594942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0692294
• LogD (pH = 7.4): 1.639665
• Log P: 4.8565493
• Molar Refractivity: 107.3667 cm^3
• Polarizability: 42.216454 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 114°C
• Hydrophobicity(logP): 5.196

Product Information

• Purity: 95%