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112082-71-0 | 5(4H)-Isoxazolone, 3-(phenoxymethyl)-4-(phenylmethylene)-, (Z)-
CAS No: 112082-71-0 Catalog No: AG007CHF MDL No:
Product Description
Catalog Number:
AG007CHF
Chemical Name:
5(4H)-Isoxazolone, 3-(phenoxymethyl)-4-(phenylmethylene)-, (Z)-
CAS Number:
112082-71-0
Molecular Formula:
C17H13NO3
Molecular Weight:
279.2900
IUPAC Name:
4-benzylidene-3-(phenoxymethyl)-1,2-oxazol-5-one
InChI:
InChI=1S/C17H13NO3/c19-17-15(11-13-7-3-1-4-8-13)16(18-21-17)12-20-14-9-5-2-6-10-14/h1-11H,12H2
InChI Key:
JMZNZQAFWJEXGF-UHFFFAOYSA-N
SMILES:
O=C1ON=C(/C/1=C/c1ccccc1)COc1ccccc1
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.09g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.295g/mol
Monoisotopic Mass:
279.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.9
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