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Chemical ID: 4402155
Chemical ID:
4402155
Name [?]:
5-(3-bromophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCOC)O
InChi [?]:
InChI=1/C22H22BrNO5/c1-13-11-15(7-8-17(13)29-3)20(25)18-19(14-5-4-6-16(23)12-14)24(9-10-28-2)22(27)21(18)26/h4-8,11-12,19,26H,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,9,20,19,21,5,6,25,26,3,23,2,18,4,22,7,12,17,10,13,14,24,16,11,29,15,27,8/rA:29cCCCCCCCOCCOCCCONCCCCCCCBrCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.72705 |
Area: | 626.479 |
Solvation: | -5.93492 |
Coulombic: | -58.6387 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.318 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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