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NSC732799,methyl 4-[3-chloro-4-(3-chloro-4-methylanilino)-2,5-dioxo-2,

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摘 要:NSC732799,methyl 4-[3-chloro-4-(3-chloro-4-methylanilino)-2,5-dioxo-2,5-dihyd ro-1H-1-pyrrolylmethyl]benzoate, methyl,4-[[3-chloro-4-[(3-chloro-4-methylphenyl)amino]-2,,5-dioxopyrrol-1-yl]methyl]benzoate,Canonical SMILES: CC1=C(C=C(C=C1)NC2=C(C(=O)N(
[Synonyms]
NSC732799
methyl 4-[3-chloro-4-(3-chloro-4-methylanilino)-2,5-dioxo-2,5-dihyd ro-1H-1-pyrrolylmethyl]benzoate

[Structure]
NSC732799,methyl 4-[3-chloro-4-(3-chloro-4-methylanilino)-2,5-dioxo-2,

[ Properties Computed from Structure]
Molecular Weight419.25804 [g/mol]
Molecular FormulaC20H16Cl2N2O4
XLogP4.5
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count3
Exact Mass418.048712
MonoIsotopic Mass418.048712
Topological Polar Surface Area75.7
Heavy Atom Count28
Formal Charge0
Complexity673
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: methyl
4-[[3-chloro-4-[(3-chloro-4-methylphenyl)amino]-2,
5-dioxopyrrol-1-yl]methyl]benzoate
Canonical SMILES: CC1=C(C=C(C=C1)NC2=C(C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)OC)Cl)Cl
InChI: InChI=1/C20H16Cl2N2O4/c1-11-3-8-14(9-15(11)21)23-17-16(22)18(25)24(19
(17)26)10-12-4-6-13(7-5-12)20(27)28-2/h3-9,23H,10H2,1-2H3

 
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