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Chemical ID: 6650066
Chemical ID:
6650066
Name [?]:
[4-[[2-(5-isopropyl-2-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
Cc1ccc(cc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3)C(C)C
InChi [?]:
InChI=1/C28H28N2O4/c1-20(2)24-13-9-21(3)26(17-24)33-19-27(31)30-29-18-23-10-14-25(15-11-23)34-28(32)16-12-22-7-5-4-6-8-22/h4-18,20H,19H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:33,34,1,29,28,30,27,31,3,16,20,25,4,17,19,24,6,14,9,32,2,26,15,5,18,7,10,22,13,12,11,23,8,21/E:(1,2)(5,6)(7,8)(10,11)(14,15)/rA:34nCCCCCCCOCCONNCCCCCCCOCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;s5;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6577 |
Area: | 734.135 |
Solvation: | -6.69569 |
Coulombic: | -46.9422 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 456.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.08 |
LogP (Chemaxon): | 6.5 |
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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