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Chemical ID: 6646721

CCc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

Chemical ID:

6646721

Name [?]:

[4-bromo-2-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate

SMILES [?]:

CCc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br

InChi [?]:

InChI=1/C26H23BrN2O4/c1-2-19-8-12-23(13-9-19)32-18-25(30)29-28-17-21-16-22(27)11-14-24(21)33-26(31)15-10-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,31,28,32,4,8,26,19,5,7,20,25,17,15,10,3,27,16,18,6,21,11,23,33,14,13,12,24,9,22/E:(4,5)(6,7)(8,9)(12,13)/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;w25;s26;s27;d28;s29;d30;d27s31;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃BrN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.5381
Area:	714.864
Solvation:	-6.33355
Coulombic:	-47.0167

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	507.376
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.15
LogP (Chemaxon):	6.49

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