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Chemical ID: 6645662

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6645662

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H25ClN2O5/c1-2-3-16-32-22-12-14-23(15-13-22)33-18-25(30)29-28-17-19-4-10-24(11-5-19)34-26(31)20-6-8-21(27)9-7-20/h4-15,17H,2-3,16,18H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,2,3,20,24,29,33,30,32,21,23,7,11,8,10,4,18,13,19,28,31,6,9,22,14,26,34,17,16,15,27,5,12,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCl/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;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1025
Area:	780.196
Solvation:	-7.40242
Coulombic:	-54.3227

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.94
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	7.06
LogP (Chemaxon):	5.72

Name Annotations

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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