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Chemical ID: 4401540
Chemical ID:
4401540
Name [?]:
4-(4-bromobenzoyl)-3-hydroxy-5-(3-methoxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cccc(c1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C25H27BrN2O5/c1-32-20-5-2-4-18(16-20)22-21(23(29)17-6-8-19(26)9-7-17)24(30)25(31)28(22)11-3-10-27-12-14-33-15-13-27/h2,4-9,16,22,30H,3,10-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,16,6,4,28,32,29,31,17,15,19,23,20,22,8,27,7,30,3,10,9,25,11,12,33,18,14,26,24,13,2,21/E:(6,7)(8,9)(12,13)(14,15)/rA:33cCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s11;s10;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9926 |
Area: | 714.157 |
Solvation: | -6.86136 |
Coulombic: | -63.4885 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.72 |
LogP (Chemaxon): | 0.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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