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

• ChemBase ID: 36510
• Molecular Formular: C13H12ClNO4
• Molecular Mass: 281.69168
• Monoisotopic Mass: 281.04548555
• SMILES: C\1(=C\c2c(c(OC)ccc2)OC)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccc(c1OC)OC
• InChI: InChI=1S/C13H12ClNO4/c1-17-11-5-3-4-8(12(11)18-2)6-9-10(7-14)15-19-13(9)16/h3-6H,7H2,1-2H3/b9-6+
• InChIKey: UHCCFPXMOUQFDK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027786
• PubChem SID: 160999817
• PubChem CID: 25220194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8840063
• LogD (pH = 7.4): 2.884008
• Log P: 2.884008
• Molar Refractivity: 70.6944 cm^3
• Polarizability: 27.065891 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false