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3,4-dibromo-2-[(3-chloro-4-methoxyphenyl)iminomethyl]-6-ethoxyphenol,

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摘 要: 3,4-dibromo-2-[(3-chloro-4-methoxyphenyl)iminomethyl]-6-ethoxyphenol,Canonical SMILES: CCOC1=CC(=C(C(=C1O)C=NC2=CC(=C(C=C2)OC)Cl)Br)Br,InChI: InChI=1/C16H14Br2ClNO3/c1-3-23-14-7-11(17)15(18)10(16(14)21)8-20-9-4-5-,13(22-2)12(19)6-9/h4-8,21H,3H2,1-2H
[Synonyms]

[Structure]
 3,4-dibromo-2-[(3-chloro-4-methoxyphenyl)iminomethyl]-6-ethoxyphenol,

[ Properties Computed from Structure]
Molecular Weight463.54826 [g/mol]
Molecular FormulaC16H14Br2ClNO3
XLogP5.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass462.90085
MonoIsotopic Mass460.902896
Topological Polar Surface Area51.1
Heavy Atom Count23
Formal Charge0
Complexity402
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: 3,4-dibromo-2-[(3-chloro-4-methoxyphenyl)iminomethyl]-6-ethoxyphenol
Canonical SMILES: CCOC1=CC(=C(C(=C1O)C=NC2=CC(=C(C=C2)OC)Cl)Br)Br
InChI: InChI=1/C16H14Br2ClNO3/c1-3-23-14-7-11(17)15(18)10(16(14)21)8-20-9-4-5-
13(22-2)12(19)6-9/h4-8,21H,3H2,1-2H3/b20-8+

 
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