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Chemical ID: 6649993
Chemical ID:
6649993
Name [?]:
[4-[[2-(4-propylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CCCc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C27H26N2O4/c1-2-6-21-9-14-24(15-10-21)32-20-26(30)29-28-19-23-11-16-25(17-12-23)33-27(31)18-13-22-7-4-3-5-8-22/h3-5,7-19H,2,6,20H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,2,31,30,32,3,29,33,5,9,18,22,27,6,8,19,21,26,16,11,4,28,17,7,20,12,24,15,14,13,25,10,23/E:(4,5)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:33nCCCCCCCCCOCCONNCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;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: | C27H26N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4269 |
Area: | 724.887 |
Solvation: | -6.69533 |
Coulombic: | -47.0894 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 2 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 442.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.92 |
LogP (Chemaxon): | 6.1 |
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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