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Chemical ID: 6434439

c1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccccc3)C=NNC(=O)COc4c(cc(cc4Cl)Cl)Cl

Chemical ID:

6434439

Name [?]:

[2-benzoyloxy-4-[[2-(2,4,6-trichlorophenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

c1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccccc3)C=NNC(=O)COc4c(cc(cc4Cl)Cl)Cl

InChi [?]:

InChI=1/C29H19Cl3N2O6/c30-21-14-22(31)27(23(32)15-21)38-17-26(35)34-33-16-18-11-12-24(39-28(36)19-7-3-1-4-8-19)25(13-18)40-29(37)20-9-5-2-6-10-20/h1-16H,17H2,(H,34,35)

InChi Info:

AuxInfo=1/1/N:1,22,2,6,21,23,3,5,20,24,12,11,14,34,36,25,30,13,4,19,35,33,37,10,15,28,32,7,17,39,40,38,26,27,29,8,18,31,9,16/E:(3,4)(5,6)(7,8)(9,10)(14,15)(22,23)(31,32)/rA:40nCCCCCCCOOCCCCCCOCOCCCCCCCNNCOCOCCCCCCClClCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s13;w25;s26;s27;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;s37;s35;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₁₉Cl₃N₂O₆
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0637
Area:	862.324
Solvation:	-6.49437
Coulombic:	-69.4539

Bond Count [?]

All:	43
Single:	27
Double:	16
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	597.829
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	8.28
LogP (Chemaxon):	7.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value