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Chemical ID: 4659628
Chemical ID:
4659628
Name [?]:
5-(4-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(C2c3ccc(cc3)Br)CCCOC)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/h6-11,14,16,23,30H,5,12-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:32,33,1,27,24,17,21,18,20,5,6,23,25,3,30,31,2,16,19,4,7,10,15,8,11,12,22,14,9,28,13,26,29/E:(1,2)(6,7)(8,9)/rA:33cCCCCCCCCOCCCONCCCCCCCBrCCCOCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;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: | 11.1763 |
Area: | 708.488 |
Solvation: | -6.5359 |
Coulombic: | -58.9336 |
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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