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Chemical ID: 5278140
Chemical ID:
5278140
Name [?]:
4-(4-benzyloxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccncc4)CCN5CCOCC5)O
InChi [?]:
InChI=1/C29H29N3O5/c33-27(23-6-8-24(9-7-23)37-20-21-4-2-1-3-5-21)25-26(22-10-12-30-13-11-22)32(29(35)28(25)34)15-14-31-16-18-36-19-17-31/h1-13,26,34H,14-20H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,13,10,14,24,28,25,27,30,29,32,36,33,35,7,4,23,12,9,17,22,15,18,19,26,31,21,16,37,20,34,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:37cCCCCCCCOCCCCCCCOCCCONCCCCNCCCCNCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;d17;s18;d19;s19;s17s21;s22;s23;d24;s25;d26;d23s27;s21;s29;s30;s31;s32;s33;s34;s31s35;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2868 |
Area: | 764.576 |
Solvation: | -7.82764 |
Coulombic: | -68.2996 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 499.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.02 |
LogP (Chemaxon): | 0.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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