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Chemical ID: 6649935
Chemical ID:
6649935
Name [?]:
[4-[2-(4-benzyloxyphenoxy)propanoylaminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)C=Cc2ccccc2)Oc3ccc(cc3)OCc4ccccc4
InChi [?]:
InChI=1/C32H28N2O5/c1-24(38-29-19-17-28(18-20-29)37-23-27-10-6-3-7-11-27)32(36)34-33-22-26-12-15-30(16-13-26)39-31(35)21-14-25-8-4-2-5-9-25/h2-22,24H,23H2,1H3,(H,34,36)
InChi Info:
AuxInfo=1/1/N:1,22,37,21,23,36,38,20,24,35,39,9,13,18,10,12,28,30,27,31,17,7,33,2,19,8,34,29,26,11,15,3,6,5,16,4,32,25,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)(19,20)/rA:39cCCCONNCCCCCCCOCOCCCCCCCCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;w17;s18;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H28N2O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5358 |
Area: | 819.748 |
Solvation: | -7.9579 |
Coulombic: | -55.8769 |
Bond Count [?]
All: | 42 |
Single: | 26 |
Double: | 16 |
Rotors: | 13 |
Chiral: | 2 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 520.575 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.6 |
LogP (Chemaxon): | 6.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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