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Chemical ID: 4521198
Chemical ID:
4521198
Name [?]:
[4-bromo-2-[[2-(4-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate
SMILES [?]:
Cc1ccc(cc1)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br
InChi [?]:
InChI=1/C23H19BrN2O5/c1-16-4-7-20(8-5-16)30-15-22(27)26-25-14-17-13-18(24)6-10-21(17)31-23(28)11-9-19-3-2-12-29-19/h2-14H,15H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,28,27,3,7,18,4,6,25,19,24,29,16,14,9,2,15,17,26,5,20,10,22,31,13,12,11,23,30,8,21/E:(4,5)(7,8)/rA:31nCCCCCCCOCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;w24;s25;d26;s27;d28;s26s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18083 |
Area: | 667.652 |
Solvation: | -7.51047 |
Coulombic: | -50.2448 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.38 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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