(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 294754
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: O=C1OC(=N/C/1=C\c1ccc(C)cc1)C
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\N=C(OC1=O)C
• InChI: InChI=1S/C12H11NO2/c1-8-3-5-10(6-4-8)7-11-12(14)15-9(2)13-11/h3-7H,1-2H3/b11-7-
• InChIKey: DRSAXSPSSHVKSE-XFFZJAGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
• Synonyms: (Z)-2-Methyl-4-(4-methylbenzylidene)oxazol-5(4H)-one

Database IDs

• CAS Number: 93634-54-9
• PubChem SID: 180680285
• PubChem CID: 1550070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.499625
• LogD (pH = 7.4): 2.4996252
• Log P: 2.4996252
• Molar Refractivity: 58.1993 cm^3
• Polarizability: 21.88869 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%