Chemical ID: 4403101

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cc(c(c(c3)OC)OC)OC
Chemical ID:
4403101
Name [?]:
4-(4-bromobenzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C24H27BrN2O6/c1-26(2)10-11-27-20(15-12-17(31-3)23(33-5)18(13-15)32-4)19(22(29)24(27)30)21(28)14-6-8-16(25)9-7-14/h6-9,12-13,20,29H,10-11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,29,33,31,16,20,17,19,4,5,27,23,15,22,18,26,24,8,7,13,9,25,10,21,2,6,14,12,11,28,32,30/E:(1,2)(3,4)(6,7)(8,9)(12,13)(17,18)(31,32)/rA:33cCNCCCNCCCCOOCOCCCCCCBrCCCCCCOCOCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s7;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s24;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27BrN2O6
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:8.26797
Area:679.233
Solvation:-8.71285
Coulombic:-68.8198
Bond Count [?]
All:35
Single:26
Double:9
Rotors:9
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:519.385
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.19
LogP (Chemaxon):-0.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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