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Chemical ID: 5797037

Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br

Chemical ID:

5797037

Name [?]:

[4-[[2-(2,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-bromobenzoate

SMILES [?]:

Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3cccc(c3)Br

InChi [?]:

InChI=1/C25H23BrN2O5/c1-16-7-9-21(17(2)11-16)32-15-24(29)28-27-14-18-8-10-22(23(12-18)31-3)33-25(30)19-5-4-6-20(26)13-19/h4-14H,15H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,8,23,29,28,30,3,17,4,18,7,21,32,15,10,2,6,16,27,31,5,19,20,11,25,33,14,13,12,26,22,9,24/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃BrN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8534
Area:	730.401
Solvation:	-7.40657
Coulombic:	-53.7014

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.365
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.29
LogP (Chemaxon):	5.72

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