Chemical ID: 5796336

Cc1ccc(c(c1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3Br)C(C)C
Chemical ID:
5796336
Name [?]:
[3-[[2-(2-isopropyl-5-methyl-phenoxy)acetyl]aminoiminomethyl]phenyl] 2-bromobenzoate
SMILES [?]:
Cc1ccc(c(c1)OCC(=O)NN=Cc2cccc(c2)OC(=O)c3ccccc3Br)C(C)C
InChi [?]:
InChI=1/C26H25BrN2O4/c1-17(2)21-12-11-18(3)13-24(21)32-16-25(30)29-28-15-19-7-6-8-20(14-19)33-26(31)22-9-4-5-10-23(22)27/h4-15,17H,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:32,33,1,26,27,17,16,18,25,28,3,4,7,20,14,9,31,2,15,19,5,24,29,6,10,22,30,13,12,11,23,8,21/E:(1,2)/rA:33nCCCCCCCOCCONNCCCCCCCOCOCCCCCCBrCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s5;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25BrN2O4
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.1254
Area:731.84
Solvation:-6.17062
Coulombic:-47.2549
Bond Count [?]
All:35
Single:23
Double:12
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:509.392
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:7.61
LogP (Chemaxon):6.7

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Descriptor Annotations

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