Chemical ID: 6117315

CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccc(c3)Br
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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