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Chemical ID: 7033650
Chemical ID:
7033650
Name [?]:
1-benzyl-4-(4-ethoxybenzoyl)-5-(3-ethoxyphenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCC)Cc4ccccc4)O
InChi [?]:
InChI=1/C28H27NO5/c1-3-33-22-15-13-20(14-16-22)26(30)24-25(21-11-8-12-23(17-21)34-4-2)29(28(32)27(24)31)18-19-9-6-5-7-10-19/h5-17,25,31H,3-4,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,25,31,30,32,20,29,33,19,21,6,8,5,9,23,27,28,7,18,4,22,12,17,10,13,14,16,11,34,15,3,24/E:(6,7)(9,10)(13,14)(15,16)/rA:34cCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s16;s27;s28;d29;s30;d31;d28s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27NO5 |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5255 |
Area: | 708.071 |
Solvation: | -6.17627 |
Coulombic: | -59.7472 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.518 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.58 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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