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120621-42-3 | 5(4H)-Isoxazolone, 3-phenyl-4-[(2E)-3-phenyl-2-propenyl]-
CAS No: 120621-42-3 Catalog No: AG0075KI MDL No:
Product Description
Catalog Number:
AG0075KI
Chemical Name:
5(4H)-Isoxazolone, 3-phenyl-4-[(2E)-3-phenyl-2-propenyl]-
CAS Number:
120621-42-3
Molecular Formula:
C18H15NO2
Molecular Weight:
277.3172
IUPAC Name:
3-phenyl-4-(3-phenylprop-2-enyl)-4H-1,2-oxazol-5-one
InChI:
InChI=1S/C18H15NO2/c20-18-16(13-7-10-14-8-3-1-4-9-14)17(19-21-18)15-11-5-2-6-12-15/h1-12,16H,13H2
InChI Key:
XQAOFHNAZGEWKZ-UHFFFAOYSA-N
SMILES:
O=C1ON=C(C1C/C=C/c1ccccc1)c1ccccc1
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.11g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.323g/mol
Monoisotopic Mass:
277.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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