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Chemical ID: 4746142

Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)OCCOc3ccc(cc3[N+](=O)[O-])C(F)(F)F

Chemical ID:

4746142

Name [?]:

2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl 3-(2,6-dichlorophenyl)-5-methyl-isoxazole-4-carboxylate

SMILES [?]:

Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)OCCOc3ccc(cc3[N+](=O)[O-])C(F)(F)F

InChi [?]:

InChI=1/C20H13Cl2F3N2O6/c1-10-16(18(26-33-10)17-12(21)3-2-4-13(17)22)19(28)32-8-7-31-15-6-5-11(20(23,24)25)9-14(15)27(29)30/h2-6,9H,7-8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,23,22,19,18,25,2,24,8,12,26,21,3,7,4,15,30,14,13,31,32,33,5,27,16,28,29,20,17,6/E:(3,4)(12,13)(21,22)(23,24,25)(29,30)/CRV:27.5/rA:33nCCCCNOCCCCCCClClCOOCCOCCCCCCN+OO-CFFF/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s12;s8;s3;d15;s15;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;s27;s24;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₃Cl₂F₃N₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	3.59822
Area:	668.824
Solvation:	-13.1224
Coulombic:	-56.7396

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	505.228
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.36
LogP (Chemaxon):	5.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value