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Chemical ID: 6650366

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

Chemical ID:

6650366

Name [?]:

[4-[[2-(4-butylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

CCCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C26H25ClN2O4/c1-2-3-5-19-8-12-23(13-9-19)32-18-25(30)29-28-17-20-10-14-24(15-11-20)33-26(31)21-6-4-7-22(27)16-21/h4,6-17H,2-3,5,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,29,4,28,30,6,10,19,23,7,9,20,22,32,17,12,5,18,27,31,8,21,13,25,33,16,15,14,26,11,24/E:(8,9)(10,11)(12,13)(14,15)/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.8426
Area:	761.707
Solvation:	-6.20011
Coulombic:	-47.9465

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

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value