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Chemical ID: 4866236
Chemical ID:
4866236
Name [?]:
4-benzoyl-5-(4-ethoxy-3-methoxy-phenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C26H24N2O5/c1-3-33-20-12-11-19(14-21(20)32-2)23-22(24(29)18-9-5-4-6-10-18)25(30)26(31)28(23)16-17-8-7-13-27-15-17/h4-15,23,30H,3,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,31,30,32,21,20,29,33,6,5,22,8,24,18,19,28,7,4,9,13,12,26,14,15,23,17,27,25,16,10,3/E:(5,6)(9,10)/rA:33cCCOCCCCCCOCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;d13;s14;d15;s12s15;s17;s18;s19;d20;s21;d22;d19s23;s14;s13;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.91365 |
Area: | 673.56 |
Solvation: | -7.92533 |
Coulombic: | -62.0275 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.64 |
LogP (Chemaxon): | 2.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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