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Chemical ID: 5857909
Chemical ID:
5857909
Name [?]:
[4-[[2-(2,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
Cc1ccc(c(c1)C)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C26H24N2O7/c1-16-4-7-20(17(2)10-16)32-14-25(29)28-27-13-18-5-8-22(23(11-18)31-3)35-26(30)19-6-9-21-24(12-19)34-15-33-21/h4-13H,14-15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,8,23,3,17,28,4,18,29,7,21,32,15,10,34,2,6,16,27,5,30,19,20,31,11,25,14,13,12,26,22,9,35,33,24/rA:35nCCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49264 |
Area: | 738.931 |
Solvation: | -8.98063 |
Coulombic: | -68.3471 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 476.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.61 |
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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