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Chemical ID: 6646721
Chemical ID:
6646721
Name [?]:
[4-bromo-2-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CCc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccccc3)Br
InChi [?]:
InChI=1/C26H23BrN2O4/c1-2-19-8-12-23(13-9-19)32-18-25(30)29-28-17-21-16-22(27)11-14-24(21)33-26(31)15-10-20-6-4-3-5-7-20/h3-17H,2,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,30,29,31,28,32,4,8,26,19,5,7,20,25,17,15,10,3,27,16,18,6,21,11,23,33,14,13,12,24,9,22/E:(4,5)(6,7)(8,9)(12,13)/rA:33nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;w25;s26;s27;d28;s29;d30;d27s31;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H23BrN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5381 |
Area: | 714.864 |
Solvation: | -6.33355 |
Coulombic: | -47.0167 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 507.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.15 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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