(4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid

• ChemBase ID: 228888
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c12c(c(c3c(n2)cccc3)C(=O)O)CC(C/C/1=C\c1cc2c(OCO2)cc1)C(C)(C)C
• Canonical SMILES: OC(=O)c1c2CC(C/C(=C\c3ccc4c(c3)OCO4)/c2nc2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C26H25NO4/c1-26(2,3)17-12-16(10-15-8-9-21-22(11-15)31-14-30-21)24-19(13-17)23(25(28)29)18-6-4-5-7-20(18)27-24/h4-11,17H,12-14H2,1-3H3,(H,28,29)/b16-10+
• InChIKey: AUMBAGOVHVKCGZ-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylic acid
• IUPAC Traditional name: (4E)-4-(2H-1,3-benzodioxol-5-ylmethylidene)-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
• Synonyms: 4-Benzo[1,3]dioxol-5-ylmethylene-2-tert-butyl-1,2,3,4-tetrahydro-acridine-9-carboxylic acid

Database IDs

• MDL Number: MFCD03478306
• PubChem SID: 164284798
• PubChem CID: 5897545

CALCULATED PROPERTIES

• Acid pKa: 3.5934255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.325532
• LogD (pH = 7.4): 2.8965712
• Log P: 6.11437
• Molar Refractivity: 118.3805 cm^3
• Polarizability: 47.012394 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.949

Product Information

• Purity: 95%