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Chemical ID: 6644339
Chemical ID:
6644339
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C26H26N2O5/c1-2-3-17-31-22-13-15-23(16-14-22)32-19-25(29)28-27-18-20-9-11-24(12-10-20)33-26(30)21-7-5-4-6-8-21/h4-16,18H,2-3,17,19H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,3,31,30,32,29,33,20,24,21,23,7,11,8,10,4,18,13,19,28,6,9,22,14,26,17,16,15,27,5,12,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3209 |
Area: | 744.712 |
Solvation: | -7.2969 |
Coulombic: | -54.4927 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 446.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.44 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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