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Chemical ID: 5796853
Chemical ID:
5796853
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] benzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)COc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C26H26N2O5/c1-4-31-24-15-20(11-13-23(24)33-26(30)21-8-6-5-7-9-21)16-27-28-25(29)17-32-22-12-10-18(2)19(3)14-22/h5-16H,4,17H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,33,32,2,16,15,17,14,18,28,7,27,8,31,5,19,24,29,30,6,13,26,9,4,22,11,20,21,23,12,3,25,10/E:(6,7)(8,9)/rA:33nCCOCCCCCCOCOCCCCCCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7739 |
Area: | 724.945 |
Solvation: | -7.34976 |
Coulombic: | -54.2738 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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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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