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Chemical ID: 6644169

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6644169

Name [?]:

[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H25ClN2O4/c1-2-3-4-19-5-13-23(14-6-19)32-18-25(30)29-28-17-20-7-15-24(16-8-20)33-26(31)21-9-11-22(27)12-10-21/h5-17H,2-4,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,4,6,10,19,23,28,32,29,31,7,9,20,22,17,12,5,18,27,30,8,21,13,25,33,16,15,14,26,11,24/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.859
Area:	762.772
Solvation:	-6.21028
Coulombic:	-48.017

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.94
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	7.84
LogP (Chemaxon):	6.42

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