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(2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-(2,4,,5-trichlorophenoxy)butane

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摘 要: (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-(2,4,,5-trichlorophenoxy)butanenitrile,Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)C(C#N)C(=O)COC3=CC(=C(C=C3Cl)Cl)Cl,Isomeric SMILES: C1=CC=C2C(=C1)NC(=N2)[C@@H](C#N)C(=O)COC3=CC(=C(C=C3Cl)Cl)Cl,InChI: InChI=1/C17H1
[Synonyms]

[Structure]
 (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-(2,4,,5-trichlorophenoxy)butane

[ Properties Computed from Structure]
Molecular Weight394.6392 [g/mol]
Molecular FormulaC17H10Cl3N3O2
XLogP4.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count5
Exact Mass392.98386
MonoIsotopic Mass392.98386
Topological Polar Surface Area78.8
Heavy Atom Count25
Formal Charge0
Complexity541
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-(1H-benzimidazol-2-yl)-3-oxo-4-(2,4,
5-trichlorophenoxy)butanenitrile
Canonical SMILES: C1=CC=C2C(=C1)NC(=N2)C(C#N)C(=O)COC3=CC(=C(C=C3Cl)Cl)Cl
Isomeric SMILES: C1=CC=C2C(=C1)NC(=N2)[C@@H](C#N)C(=O)COC3=CC(=C(C=C3Cl)Cl)Cl
InChI: InChI=1/C17H10Cl3N3O2/c18-10-5-12(20)16(6-11(10)19)25-8-15(24)9(7-21)17-
22-13-3-1-2-4-14(13)23-17/h1-6,9H,8H2,(H,22,23)/t9-/m0/s1/f/h22H

 
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