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123172-58-7 | 2H-1,4-Benzoxazin-3(4H)-one, 2,2,4-trimethyl-7-(1-oxo-3-phenyl-2-propenyl)-, (E)- (9CI)
CAS No: 123172-58-7 Catalog No: AG000K3R MDL No:
Product Description
Catalog Number:
AG000K3R
Chemical Name:
2H-1,4-Benzoxazin-3(4H)-one, 2,2,4-trimethyl-7-(1-oxo-3-phenyl-2-propenyl)-, (E)- (9CI)
CAS Number:
123172-58-7
Molecular Formula:
C20H19NO3
Molecular Weight:
321.3698
IUPAC Name:
3-phenyl-2-(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-7-yl)prop-2-enal
InChI:
InChI=1S/C20H19NO3/c1-20(2)19(23)21(3)17-10-9-15(12-18(17)24-20)16(13-22)11-14-7-5-4-6-8-14/h4-13H,1-3H3
InChI Key:
YKTILDOJRTWGPP-UHFFFAOYSA-N
SMILES:
O=C1N(C)c2ccc(cc2OC1(C)C)C(=O)/C=C/c1ccccc1
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.136g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.376g/mol
Monoisotopic Mass:
321.136g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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