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Chemical ID: 7018809
Chemical ID:
7018809
Name [?]:
5-(4-bromophenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Br)CCCOC)O)C
InChi [?]:
InChI=1/C23H24BrNO4/c1-14-5-6-15(2)18(13-14)21(26)19-20(16-7-9-17(24)10-8-16)25(11-4-12-29-3)23(28)22(19)27/h5-10,13,20,27H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,24,3,4,17,21,18,20,23,25,7,2,5,16,19,6,10,15,8,11,12,22,14,9,28,13,26/E:(7,8)(9,10)/rA:29cCCCCCCCCOCCCONCCCCCCCBrCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;s25;s26;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24BrNO4 |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.95331 |
Area: | 612.294 |
Solvation: | -5.35402 |
Coulombic: | -51.6298 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 458.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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