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ethyl,2-[2-bromo-4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]pr

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摘 要: ethyl,2-[2-bromo-4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-,enyl]phenoxy]acetate,Canonical SMILES: CCOC(=O)COC1=C(C=C(C=C1)C=C(C#N)C(=O)NC(C)C2=CC=CC=C2)Br,Isomeric SMILES: CCOC(=O)COC1=C(C=C(C=C1)\C=C(/C#N)\C(=O)N[C@@H](C)C2=CC=CC=C2
[Synonyms]

[Structure]
 ethyl,2-[2-bromo-4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]pr

[ Properties Computed from Structure]
Molecular Weight457.31714 [g/mol]
Molecular FormulaC22H21BrN2O4
XLogP5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count2
Exact Mass456.06847
MonoIsotopic Mass456.06847
Topological Polar Surface Area88.4
Heavy Atom Count29
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
2-[2-bromo-4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-
enyl]phenoxy]acetate
Canonical SMILES: CCOC(=O)COC1=C(C=C(C=C1)C=C(C#N)C(=O)NC(C)C2=CC=CC=C2)Br
Isomeric SMILES: CCOC(=O)COC1=C(C=C(C=C1)\C=C(/C#N)\C(=O)N[C@@H](C)C2=CC=CC=C2)Br
InChI: InChI=1/C22H21BrN2O4/c1-3-28-21(26)14-29-20-10-9-16(12-19(20)23)11-18
(13-24)22(27)25-15(2)17-7-5-4-6-8-17/h4-12,15H,3,14H2,1-2H3,(H,25,
27)/b18-11+/t15-/m0/s1/f/h25H

 
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