(4E)-3-(chloromethyl)-4-(naphthalen-1-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 36524
• Molecular Formular: C15H10ClNO2
• Molecular Mass: 271.6984
• Monoisotopic Mass: 271.04000625
• SMILES: C\1(=C\c2c3c(ccc2)cccc3)/C(=O)ON=C1CCl
• Canonical SMILES: ClCC1=NOC(=O)/C/1=C/c1cccc2c1cccc2
• InChI: InChI=1S/C15H10ClNO2/c16-9-14-13(15(18)19-17-14)8-11-6-3-5-10-4-1-2-7-12(10)11/h1-8H,9H2/b13-8+
• InChIKey: PJGVNYJCKSIYRM-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-3-(chloromethyl)-4-(naphthalen-1-ylmethylidene)-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: (4E)-3-(chloromethyl)-4-(naphthalen-1-ylmethylidene)-1,2-oxazol-5-one
• Synonyms: (4E)-3-(Chloromethyl)-4-(1-naphthylmethylene)-isoxazol-5(4H)-one

Database IDs

• MDL Number: MFCD12027800
• PubChem SID: 160999831
• PubChem CID: 25220208

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.188821
• LogD (pH = 7.4): 4.188827
• Log P: 4.188827
• Molar Refractivity: 74.2182 cm^3
• Polarizability: 29.445786 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false