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Chemical ID: 6313778
Chemical ID:
6313778
Name [?]:
5-(3-bromophenyl)-3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-4-(4-methylbenzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCOCCO)O
InChi [?]:
InChI=1/C22H22BrNO5/c1-14-5-7-15(8-6-14)20(26)18-19(16-3-2-4-17(23)13-16)24(22(28)21(18)27)9-11-29-12-10-25/h2-8,13,19,25,27H,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,19,3,7,4,6,23,27,24,26,21,2,5,16,20,10,15,8,11,12,22,14,28,9,29,13,25/E:(5,6)(7,8)/rA:29cCCCCCCCCOCCCONCCCCCCCBrCCOCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;s26;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.43163 |
Area: | 627.033 |
Solvation: | -6.2442 |
Coulombic: | -68.3807 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.318 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.53 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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