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89114-11-4 | 5(2H)-Isoxazolone, 4-[(4-methoxyphenyl)methyl]-3-phenyl-
CAS No: 89114-11-4 Catalog No: AG003YF4 MDL No:
Product Description
Catalog Number:
AG003YF4
Chemical Name:
5(2H)-Isoxazolone, 4-[(4-methoxyphenyl)methyl]-3-phenyl-
CAS Number:
89114-11-4
Molecular Formula:
C17H15NO3
Molecular Weight:
281.3059
IUPAC Name:
4-[(4-methoxyphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
InChI:
InChI=1S/C17H15NO3/c1-20-14-9-7-12(8-10-14)11-15-16(18-21-17(15)19)13-5-3-2-4-6-13/h2-10,18H,11H2,1H3
InChI Key:
SIEBCTZNYNYVGB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cc1c(=O)o[nH]c1c1ccccc1
Properties
Complexity:
404
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.311g/mol
Monoisotopic Mass:
281.105g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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