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

• ChemBase ID: 228852
• Molecular Formular: C27H21NO3
• Molecular Mass: 407.46054
• Monoisotopic Mass: 407.15214354
• SMILES: c12nc3c(c(c1CCC/C/2=C\c1ccc(Oc2ccccc2)cc1)C(=O)O)cccc3
• Canonical SMILES: OC(=O)c1c2CCC/C(=C\c3ccc(cc3)Oc3ccccc3)/c2nc2c1cccc2
• InChI: InChI=1S/C27H21NO3/c29-27(30)25-22-10-4-5-12-24(22)28-26-19(7-6-11-23(25)26)17-18-13-15-21(16-14-18)31-20-8-2-1-3-9-20/h1-5,8-10,12-17H,6-7,11H2,(H,29,30)/b19-17+
• InChIKey: PZSKOXZXWJYXCB-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152633
• PubChem SID: 164284762
• PubChem CID: 6533455

CALCULATED PROPERTIES

• Acid pKa: 3.5949821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.884859
• LogD (pH = 7.4): 3.4552948
• Log P: 6.672125
• Molar Refractivity: 120.6811 cm^3
• Polarizability: 47.55736 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 7.636

Product Information

• Purity: 95%