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(4-bromo-2,6-dimethylphenyl),4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-

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摘 要: (4-bromo-2,6-dimethylphenyl),4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate,Canonical SMILES: CC1=CC(=CC(=C1OC(=O)C2=CC=C(C=C2)NC3=C(C(=O)N(C3=O)C4=CC(=CC(=C4)Cl)Cl),Cl)C)Br,InChI: InChI=1/C25H16BrCl3N2O4/c1-12-7-15(26)8-13(
[Synonyms]

[Structure]
 (4-bromo-2,6-dimethylphenyl),4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-

[ Properties Computed from Structure]
Molecular Weight594.66854 [g/mol]
Molecular FormulaC25H16BrCl3N2O4
XLogP7.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count4
Exact Mass591.935903
MonoIsotopic Mass591.935903
Topological Polar Surface Area75.7
Heavy Atom Count35
Formal Charge0
Complexity857
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4-bromo-2,6-dimethylphenyl)
4-[[4-chloro-1-(3,5-dichlorophenyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
Canonical SMILES: CC1=CC(=CC(=C1OC(=O)C2=CC=C(C=C2)NC3=C(C(=O)N(C3=O)C4=CC(=CC(=C4)Cl)Cl)
Cl)C)Br
InChI: InChI=1/C25H16BrCl3N2O4/c1-12-7-15(26)8-13(2)22(12)35-25(34)14-3-5-18(6-
4-14)30-21-20(29)23(32)31(24(21)33)19-10-16(27)9-17(28)11-19/h3-11,30H,
1-2H3

 
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