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Chemical ID: 4885344
Chemical ID:
4885344
Name [?]:
[4-bromo-2-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate
SMILES [?]:
Cc1ccc(cc1C)OCC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br
InChi [?]:
InChI=1/C24H21BrN2O5/c1-16-5-7-21(12-17(16)2)31-15-23(28)27-26-14-18-13-19(25)6-9-22(18)32-24(29)10-8-20-4-3-11-30-20/h3-14H,15H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,29,28,3,19,4,26,20,25,30,6,17,15,10,2,7,16,18,27,5,21,11,23,32,14,13,12,24,31,9,22/rA:32nCCCCCCCCOCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s21;s22;d23;s23;w25;s26;d27;s28;d29;s27s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21BrN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.58698 |
Area: | 684.521 |
Solvation: | -7.52604 |
Coulombic: | -50.0437 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 497.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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