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Chemical ID: 6647531
Chemical ID:
6647531
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
Cc1ccc(cc1OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)OC)C(C)C
InChi [?]:
InChI=1/C28H30N2O6/c1-18(2)22-8-6-19(3)25(15-22)35-17-27(31)30-29-16-20-7-13-24(26(14-20)34-5)36-28(32)21-9-11-23(33-4)12-10-21/h6-16,18H,17H2,1-5H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:35,36,1,33,22,3,16,4,27,31,28,30,17,20,6,14,9,34,2,15,26,5,29,18,7,19,10,24,13,12,11,25,32,21,8,23/E:(1,2)(9,10)(11,12)/rA:36nCCCCCCCOCCONNCCCCCCCOCOCOCCCCCCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s5;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.66 |
Area: | 779.97 |
Solvation: | -8.83928 |
Coulombic: | -60.736 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 490.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.4 |
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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