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Chemical ID: 6627555

CCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

Chemical ID:

6627555

Name [?]:

[2-ethoxy-4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OCC)OC(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H25ClN2O5/c1-3-18-5-12-22(13-6-18)33-17-25(30)29-28-16-19-7-14-23(24(15-19)32-4-2)34-26(31)20-8-10-21(27)11-9-20/h5-16H,3-4,17H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,24,2,23,4,8,17,29,33,30,32,5,7,18,21,15,10,3,16,28,31,6,19,20,11,26,34,14,13,12,27,22,9,25/E:(5,6)(8,9)(10,11)(12,13)/rA:34nCCCCCCCCOCCONNCCCCCCCOCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19;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:	11.7523
Area:	767.194
Solvation:	-7.42757
Coulombic:	-54.6788

Bond Count [?]

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

Chemical Properties

Molecular Weight:	480.94
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.77
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