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Chemical ID: 6117315
Chemical ID:
6117315
Name [?]:
4-benzoyl-5-(3-bromophenyl)-1-(3-dibutylaminopropyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)Br
InChi [?]:
InChI=1/C28H35BrN2O3/c1-3-5-16-30(17-6-4-2)18-11-19-31-25(22-14-10-15-23(29)20-22)24(27(33)28(31)34)26(32)21-12-8-7-9-13-21/h7-10,12-15,20,25,33H,3-6,11,16-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,3,7,25,24,26,30,11,23,27,29,31,4,6,10,12,33,22,28,32,15,14,20,16,17,34,5,13,21,19,18/E:(1,2)(3,4)(5,6)(8,9)(12,13)(16,17)/rA:34cCCCCNCCCCCCCNCCCCOOCOCCCCCCCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s14;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35BrN2O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1962 |
Area: | 769.605 |
Solvation: | -4.04396 |
Coulombic: | -51.41 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 527.493 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.91 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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