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

• ChemBase ID: 36556
• Molecular Formular: C14H14ClNO5
• Molecular Mass: 311.71766
• Monoisotopic Mass: 311.05605023
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C14H14ClNO5/c1-18-11-5-4-8(12(19-2)13(11)20-3)6-9-10(7-15)16-21-14(9)17/h4-6H,7H2,1-3H3/b9-6+
• InChIKey: RGWJJMIKJADWTJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027833
• PubChem SID: 160999863
• PubChem CID: 25220241

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7263353
• LogD (pH = 7.4): 2.7263367
• Log P: 2.7263367
• Molar Refractivity: 77.1576 cm^3
• Polarizability: 29.618711 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false