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Chemical ID: 6644339

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

Chemical ID:

6644339

Name [?]:

[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3

InChi [?]:

InChI=1/C26H26N2O5/c1-2-3-17-31-22-13-15-23(16-14-22)32-19-25(29)28-27-18-20-9-11-24(12-10-20)33-26(30)21-7-5-4-6-8-21/h4-16,18H,2-3,17,19H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,2,3,31,30,32,29,33,20,24,21,23,7,11,8,10,4,18,13,19,28,6,9,22,14,26,17,16,15,27,5,12,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3209
Area:	744.712
Solvation:	-7.2969
Coulombic:	-54.4927

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	446.495
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.44
LogP (Chemaxon):	5.2

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