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Chemical ID: 4403101
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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