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Chemical ID: 7018861
Chemical ID:
7018861
Name [?]:
5-(3-bromo-4-hydroxy-5-methoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)Br)O)OC)CCN(C)C)O)C
InChi [?]:
InChI=1/C24H27BrN2O5/c1-13-6-7-14(2)16(10-13)21(28)19-20(15-11-17(25)22(29)18(12-15)32-5)27(9-8-26(3)4)24(31)23(19)30/h6-7,10-12,20,29-30H,8-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,32,29,30,25,3,4,27,26,7,21,17,2,5,16,6,20,18,10,15,8,19,11,12,22,28,14,9,23,31,13,24/E:(3,4)/rA:32cCCCCCCCCOCCCONCCCCCCCBrOOCCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s19;s18;s24;s14;s26;s27;s28;s28;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27BrN2O5 |
All Atoms: | 59 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5246 |
Area: | 663.962 |
Solvation: | -6.07448 |
Coulombic: | -71.5673 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.386 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.23 |
LogP (Chemaxon): | 0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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