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Chemical ID: 6627555
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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