3-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]propanoic acid

• ChemBase ID: 182107
• Molecular Formular: C28H35NO6
• Molecular Mass: 481.5806
• Monoisotopic Mass: 481.24643785
• SMILES: C12=C(N(C3=C(C1c1cc(c(cc1)OC)OC)C(=O)CC(C3)(C)C)CCC(=O)O)CC(CC2=O)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C1C2=C(CC(CC2=O)(C)C)N(C2=C1C(=O)CC(C2)(C)C)CCC(=O)O
• InChI: InChI=1S/C28H35NO6/c1-27(2)12-17-25(19(30)14-27)24(16-7-8-21(34-5)22(11-16)35-6)26-18(29(17)10-9-23(32)33)13-28(3,4)15-20(26)31/h7-8,11,24H,9-10,12-15H2,1-6H3,(H,32,33)
• InChIKey: WPIXDULFEQZPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-1,2,3,4,5,6,7,8,9,10-decahydroacridin-10-yl]propanoic acid
• IUPAC Traditional name: 3-[9-(3,4-dimethoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]propanoic acid

Database IDs

• PubChem SID: 164238017
• PubChem CID: 4585625

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.996124
• LogD (pH = 7.4): 0.43907225
• Log P: 2.200815
• Molar Refractivity: 134.9519 cm^3
• Polarizability: 51.334267 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.034963

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds