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Chemical ID: 6451465

CC(C)(C)c1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Br)Br

Chemical ID:

6451465

Name [?]:

[4-bromo-2-[[2-(2-tert-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-bromobenzoate

SMILES [?]:

CC(C)(C)c1ccccc1OCC(=O)NN=Cc2cc(ccc2OC(=O)c3ccc(cc3)Br)Br

InChi [?]:

InChI=1/C26H24Br2N2O4/c1-26(2,3)21-6-4-5-7-23(21)33-16-24(31)30-29-15-18-14-20(28)12-13-22(18)34-25(32)17-8-10-19(27)11-9-17/h4-15H,16H2,1-3H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,3,4,7,8,6,9,28,32,29,31,21,22,19,17,12,27,18,30,20,5,23,10,13,25,2,33,34,16,15,14,26,11,24/E:(1,2,3)(8,9)(10,11)/rA:34nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄Br₂N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1276
Area:	739.823
Solvation:	-5.36795
Coulombic:	-48.2832

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	588.288
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	8.38
LogP (Chemaxon):	7.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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