1,5-bis[6-(2H3)methoxynaphthalen-2-yl]pentan-3-one

• ChemBase ID: 174897
• Molecular Formular: C27H26O3
• Molecular Mass: 398.49354
• Monoisotopic Mass: 398.18819469
• SMILES: c12c(ccc(c1)CCC(=O)CCc1ccc3c(c1)ccc(c3)OC)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CCC(=O)CCc1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C27H26O3/c1-29-26-13-9-21-15-19(3-7-23(21)17-26)5-11-25(28)12-6-20-4-8-24-18-27(30-2)14-10-22(24)16-20/h3-4,7-10,13-18H,5-6,11-12H2,1-2H3
• InChIKey: UMTKETXRHOPDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis[6-(^2H₃)methoxynaphthalen-2-yl]pentan-3-one
• IUPAC Traditional name: 1,5-bis[6-(^2H₃)methoxynaphthalen-2-yl]pentan-3-one
• Synonyms: 1,5-Bis(6-methoxy-2-naphthalenyl)-3-pentanone-d6; Nabumetone-d6 Dimer Impurity

Database IDs

• PubChem SID: 164230807
• PubChem CID: 71750883

CALCULATED PROPERTIES

• Acid pKa: 19.935226
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.327708
• LogD (pH = 7.4): 6.327708
• Log P: 6.327708
• Molar Refractivity: 120.6674 cm^3
• Polarizability: 49.399136 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N200517

A labelled Nabumetone Dimer Impurity (N200515). An impurity in a Nabumetone (N200500) drug substance.

REFERENCES

• Friedel, H., et al.: Drugs, 35, 504 (1988)
• Davies, N., et al.: Clin. Pharmacokinet., 33, 403 (1988)