Chemical ID: 6644128

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)Cl)Oc3ccc(cc3)Br
Chemical ID:
6644128
Name [?]:
[4-[2-(4-bromophenoxy)propanoylaminoiminomethyl]phenyl] 4-chlorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)Cl)Oc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H18BrClN2O4/c1-15(30-20-12-6-18(24)7-13-20)22(28)27-26-14-16-2-10-21(11-3-16)31-23(29)17-4-8-19(25)9-5-17/h2-15H,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,9,13,18,22,27,29,19,21,10,12,26,30,7,2,8,17,28,20,25,11,3,15,31,23,6,5,4,16,24,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:31cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCBr/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s2;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18BrClN2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:11.9695
Area:710.868
Solvation:-5.80216
Coulombic:-48.0111
Bond Count [?]
All:33
Single:21
Double:12
Rotors:9
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:501.757
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:7.12
LogP (Chemaxon):6.09

Name Annotations

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Descriptor Annotations

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