3-{4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}benzonitrile

• ChemBase ID: 126599
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: COCC1CN(c2ccc(cc2)OCc2cccc(c2)C#N)C(=O)O1
• Canonical SMILES: COCC1OC(=O)N(C1)c1ccc(cc1)OCc1cccc(c1)C#N
• InChI: InChI=1S/C19H18N2O4/c1-23-13-18-11-21(19(22)25-18)16-5-7-17(8-6-16)24-12-15-4-2-3-14(9-15)10-20/h2-9,18H,11-13H2,1H3
• InChIKey: MVVJINIUPYKZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[5-(methoxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxymethyl}benzonitrile
• IUPAC Traditional name: cimoxatone
• Synonyms: Cimoxatone

Database IDs

• CAS Number: 73815-11-9
• PubChem SID: 162220929
• PubChem CID: 52542
• Chemspider ID: 47493
• KEGG ID: D02581
• Unique Ingredient Identifier: V6FT1QJ7VL
• Wikipedia Title: Cimoxatone

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.958478
• LogD (pH = 7.4): 2.958478
• Log P: 2.958478
• Molar Refractivity: 91.2026 cm^3
• Polarizability: 35.333996 Å^3
• Polar Surface Area: 71.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true