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Chemical ID: 5686572
Chemical ID:
5686572
Name [?]:
5-(4-bromophenyl)-4-[hydroxy-(4-isobutoxy-2-methyl-phenyl)-methylene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)Br)O)OCC(C)C
InChi [?]:
InChI=1/C26H30BrNO5/c1-16(2)15-33-20-10-11-21(17(3)14-20)24(29)22-23(18-6-8-19(27)9-7-18)28(12-5-13-32-4)26(31)25(22)30/h6-11,14,16,23,29H,5,12-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,20,17,22,26,23,25,5,6,16,18,3,30,31,2,21,24,4,7,9,10,8,14,12,27,11,28,15,13,19,29/E:(1,2)(6,7)(8,9)/rA:33cCCCCCCCCCCNCOCOCCCOCCCCCCCBrOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s10;s21;d22;s23;d24;d21s25;s24;s8;s4;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30BrNO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9145 |
Area: | 689.249 |
Solvation: | -6.3167 |
Coulombic: | -60.1047 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 516.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.95 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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