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102491-70-3 | Acetamide, 2,2,2-trifluoro-N-(5,6,7,9-tetrahydro-10-hydroxy-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-
CAS No: 102491-70-3 Catalog No: AG0007KS MDL No:
Product Description
Catalog Number:
AG0007KS
Chemical Name:
Acetamide, 2,2,2-trifluoro-N-(5,6,7,9-tetrahydro-10-hydroxy-1,2,3-trimethoxy-9-oxobenzo[a]heptalen-7-yl)-
CAS Number:
102491-70-3
Molecular Formula:
C21H20F3NO6
Molecular Weight:
439.3818
IUPAC Name:
2,2,2-trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
InChI:
InChI=1S/C21H20F3NO6/c1-29-16-8-10-4-6-13(25-20(28)21(22,23)24)12-9-15(27)14(26)7-5-11(12)17(10)19(31-3)18(16)30-2/h5,7-9,13H,4,6H2,1-3H3,(H,25,28)(H,26,27)
InChI Key:
GZXFPMJSKAABTM-UHFFFAOYSA-N
SMILES:
COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)NC(=O)C(F)(F)F)O
Properties
Complexity:
818
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.124g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
439.387g/mol
Monoisotopic Mass:
439.124g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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