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Chemical ID: 6614396
Chemical ID:
6614396
Name [?]:
5-(3-bromophenyl)-3-hydroxy-4-(4-isobutoxy-2-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCCOC)O)OCC(C)C
InChi [?]:
InChI=1/C26H30BrNO5/c1-16(2)15-33-20-9-10-21(17(3)13-20)24(29)22-23(18-7-5-8-19(27)14-18)28(11-6-12-32-4)26(31)25(22)30/h5,7-10,13-14,16,23,30H,6,11-12,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,27,18,24,17,19,5,6,23,25,3,21,30,31,2,16,20,4,7,10,15,8,11,12,22,14,9,28,13,26,29/E:(1,2)/rA:33cCCCCCCCCOCCCONCCCCCCCBrCCCOCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;s26;s11;s4;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30BrNO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6462 |
Area: | 686.512 |
Solvation: | -6.51661 |
Coulombic: | -58.8909 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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