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Chemical ID: 6882490
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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