Chemical ID: 6882490

CC(C)OC(=O)c1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC
Chemical ID:
6882490
Name [?]:
isopropyl 4-[3-(4-benzyloxy-3-bromo-5-methoxy-phenyl)prop-2-enoylamino]benzoate
SMILES [?]:
CC(C)OC(=O)c1ccc(cc1)NC(=O)C=Cc2cc(c(c(c2)Br)OCc3ccccc3)OC
InChi [?]:
InChI=1/C27H26BrNO5/c1-18(2)34-27(31)21-10-12-22(13-11-21)29-25(30)14-9-20-15-23(28)26(24(16-20)32-3)33-17-19-7-5-4-6-8-19/h4-16,18H,17H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,3,34,30,29,31,28,32,17,8,12,9,11,16,23,19,26,2,27,18,7,10,22,20,14,21,5,24,13,15,6,33,25,4/E:(1,2)(5,6)(7,8)(10,11)(12,13)/rA:34nCCCOCOCCCCCCNCOCCCCCCCCBrOCCCCCCCOC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s21;s25;s26;s27;d28;s29;d30;d27s31;s20;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26BrNO5
All Atoms:60
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.5505
Area:736.178
Solvation:-5.85398
Coulombic:-58.376
Bond Count [?]
All:36
Single:24
Double:12
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:524.403
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:6.15
LogP (Chemaxon):6.06

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Descriptor Annotations

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