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T5334284 2-[2-(2,,4-dichlorophenoxy)ethylsulfanyl]-3-[3-(trifluorometh

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摘 要:T5334284 2-[2-(2,,4-dichlorophenoxy)ethylsulfanyl]-3-[3-(trifluoromethyl)phenyl],quinazolin-4-one,Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C(=N2)SCCOC3=C(C=C(C=C3)Cl)Cl)C4=CC=CC(=C4)C(F)(F)F,InChI: InChI=1/C23H15Cl2F3N2O2S/c24-15-8-9-20(18(25)13-15)32-
[Synonyms]
T5334284
[Structure]
T5334284 2-[2-(2,,4-dichlorophenoxy)ethylsulfanyl]-3-[3-(trifluorometh

[ Properties Computed from Structure]
Molecular Weight511.34361 [g/mol]
Molecular FormulaC23H15Cl2F3N2O2S
XLogP7
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass510.018338
MonoIsotopic Mass510.018338
Topological Polar Surface Area41.9
Heavy Atom Count33
Formal Charge0
Complexity726
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: 2-[2-(2,
4-dichlorophenoxy)ethylsulfanyl]-3-[3-(trifluoromethyl)phenyl]
quinazolin-4-one
Canonical SMILES: C1=CC=C2C(=C1)C(=O)N(C(=N2)SCCOC3=C(C=C(C=C3)Cl)Cl)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1/C23H15Cl2F3N2O2S/c24-15-8-9-20(18(25)13-15)32-10-11-33-22-29-19-
7-2-1-6-17(19)21(31)30(22)16-5-3-4-14(12-16)23(26,27)28/h1-9,12-13H,
10-11H2

 
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