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Chemical ID: 6628674
Chemical ID:
6628674
Name [?]:
[5-benzoyloxy-2-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
CCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2OC(=O)c3ccccc3)OC(=O)c4ccccc4
InChi [?]:
InChI=1/C31H26N2O6/c1-2-22-13-16-26(17-14-22)37-21-29(34)33-32-20-25-15-18-27(38-30(35)23-9-5-3-6-10-23)19-28(25)39-31(36)24-11-7-4-8-12-24/h3-20H,2,21H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,37,28,36,38,27,29,35,39,26,30,4,8,17,5,7,18,20,15,10,3,34,25,16,6,19,21,11,32,23,14,13,12,33,24,9,31,22/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:39nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOCOCCCCCC/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;s25;d26;s27;d28;d25s29;s19;s31;d32;s32;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9655 |
Area: | 824.664 |
Solvation: | -6.65108 |
Coulombic: | -68.4241 |
Bond Count [?]
All: | 42 |
Single: | 26 |
Double: | 16 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 522.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.58 |
LogP (Chemaxon): | 6.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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