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Chemical ID: 5857435
Chemical ID:
5857435
Name [?]:
[4-[[2-(2,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C27H28N2O7/c1-17-6-11-22(18(2)12-17)35-16-25(30)29-28-15-19-7-9-21(10-8-19)36-27(31)20-13-23(32-3)26(34-5)24(14-20)33-4/h6-15H,16H2,1-5H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,8,32,36,34,3,17,21,18,20,4,7,30,26,15,10,2,6,16,25,19,5,29,27,11,28,23,14,13,12,24,31,35,33,9,22/E:(3,4)(7,8)(9,10)(13,14)(23,24)(32,33)/rA:36nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69324 |
Area: | 773.258 |
Solvation: | -10.6382 |
Coulombic: | -65.8634 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.18 |
LogP (Chemaxon): | 4.42 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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