(2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1-(2H5)phenyl-2-phenyl(1,1-2H2)butan-2-yl propanoate

• ChemBase ID: 175708
• Molecular Formular: C25H31NO6
• Molecular Mass: 441.51674
• Monoisotopic Mass: 441.21513772
• SMILES: C(OC(=O)CC)(c1ccccc1)(C(CNC)C)Cc1ccccc1.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CNCC(C(c1ccccc1)(Cc1ccccc1)OC(=O)CC)C
• InChI: InChI=1S/C21H27NO2.C4H4O4/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18;5-3(6)1-2-4(7)8/h5-14,17,22H,4,15-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: HCQPFYNZJNOOKN-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid 3-methyl-4-(methylamino)-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate
• IUPAC Traditional name: maleic acid 3-methyl-4-(methylamino)-1-(^2H₅)phenyl-2-phenyl(1,1-^2H₂)butan-2-yl propanoate
• Synonyms: α-[1-Methyl-2-(methylamino)ethyl]-α-phenylbenzeneethanol-d7 Propanoate Ester (2Z)-2-Butenedioate Salt; Nor Propoxyphene-d7 Maleate Salt

Database IDs

• PubChem SID: 164231618
• PubChem CID: 71751241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2929844
• LogD (pH = 7.4): 1.8744295
• Log P: 4.5191073
• Molar Refractivity: 97.5859 cm^3
• Polarizability: 38.84445 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N825702

The analgetic labelled metabolite of Propoxyphene (P831500).

REFERENCES

• Wu, C., et al.: Exp. Physiol., 82, 261 (1997)
• Taylor, R., et al.: Clin. Chem., 48, 1511 (1997)
• Tagliacozzi, D., et al.: Clin. Chem. Lab. Med., 41, 1633 (1997)