Chemical ID: 4492018

CC(C)(C)c1ccc(cc1)OCCN2c3ccc(cc3C(=O)C2=O)Br
Chemical ID:
4492018
Name [?]:
5-bromo-1-[2-(4-tert-butylphenoxy)ethyl]indoline-2,3-dione
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCN2c3ccc(cc3C(=O)C2=O)Br
InChi [?]:
InChI=1/C20H20BrNO3/c1-20(2,3)13-4-7-15(8-5-13)25-11-10-22-17-9-6-14(21)12-16(17)18(23)19(22)24/h4-9,12H,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,6,10,17,7,9,16,13,12,19,5,18,8,20,15,21,23,2,25,14,22,24,11/E:(1,2,3)(4,5)(7,8)/rA:25nCCCCCCCCCCOCCNCCCCCCCOCOBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s14s21;d23;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20BrNO3
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.9597
Area:564.788
Solvation:-3.15997
Coulombic:-36.6858
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:402.282
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.07
LogP (Chemaxon):4.92

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