(4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36518
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: C\1(=C\c2c(OCC)cccc2)/C(=O)ON=C1CCl
• Canonical SMILES: CCOc1ccccc1/C=C/1\C(=NOC1=O)CCl
• InChI: InChI=1S/C13H12ClNO3/c1-2-17-12-6-4-3-5-9(12)7-10-11(8-14)15-18-13(10)16/h3-7H,2,8H2,1H3/b10-7+
• InChIKey: SGYUXAGLTOHCTB-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-[(2-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(2-ethoxybenzylidene)-isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027794
• PubChem SID: 160999825
• PubChem CID: 25220202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3984845
• LogD (pH = 7.4): 3.398487
• Log P: 3.398487
• Molar Refractivity: 68.9798 cm^3
• Polarizability: 26.34668 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false