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Chemical ID: 6626239
Chemical ID:
6626239
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C29H30N2O6/c1-3-4-18-35-24-12-14-25(15-13-24)36-21-28(32)31-30-20-23-10-16-26(27(19-23)34-2)37-29(33)17-11-22-8-6-5-7-9-22/h5-17,19-20H,3-4,18,21H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,26,2,3,35,34,36,33,37,20,31,7,11,8,10,21,30,4,24,18,13,32,19,6,9,22,23,14,28,17,16,15,29,25,5,12,27/E:(6,7)(8,9)(12,13)(14,15)/rA:37nCCCCOCCCCCCOCCONNCCCCCCCOCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;d28;s28;w30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.99245 |
Area: | 782.986 |
Solvation: | -9.58221 |
Coulombic: | -59.8296 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 15 |
Chiral: | 2 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.36 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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