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Chemical ID: 5793094
Chemical ID:
5793094
Name [?]:
[2-methoxy-4-[[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CC(C)(C)CC(C)(C)c1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C31H36N2O5/c1-30(2,3)21-31(4,5)24-13-15-25(16-14-24)37-20-28(34)33-32-19-22-12-17-26(27(18-22)36-6)38-29(35)23-10-8-7-9-11-23/h7-19H,20-21H2,1-6H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,29,36,35,37,34,38,23,10,14,11,13,24,27,21,16,5,22,33,9,12,25,26,17,31,2,6,20,19,18,32,28,15,30/E:(1,2,3)(4,5)(8,9)(10,11)(13,14)(15,16)/rA:38nCCCCCCCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;d31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6641 |
Area: | 808.623 |
Solvation: | -7.5515 |
Coulombic: | -56.1866 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 516.628 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 8.89 |
LogP (Chemaxon): | 7.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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