ChemDB: Chemical Search
Download
Chemical ID: 6650177
Chemical ID:
6650177
Name [?]:
[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
C=CCc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C27H24N2O4/c1-2-8-23-11-6-7-12-25(23)32-20-26(30)29-28-19-22-13-16-24(17-14-22)33-27(31)18-15-21-9-4-3-5-10-21/h2-7,9-19H,1,8,20H2,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,31,30,32,6,7,3,29,33,5,8,18,22,27,19,21,26,16,11,28,17,4,20,9,12,24,15,14,13,25,10,23/E:(4,5)(9,10)(13,14)(16,17)/rA:33nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1116 |
Area: | 712.342 |
Solvation: | -6.6969 |
Coulombic: | -48.3905 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 440.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.53 |
LogP (Chemaxon): | 5.88 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|