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Chemical ID: 7034751
Chemical ID:
7034751
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-4-benzoyl-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C28H26N2O5/c1-3-16-35-22-11-10-21(17-23(22)34-4-2)25-24(26(31)20-8-6-5-7-9-20)27(32)28(33)30(25)18-19-12-14-29-15-13-19/h3,5-15,17,25,32H,1,4,16,18H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,2,33,32,34,31,35,7,8,22,26,23,25,11,5,20,21,30,6,9,4,15,14,28,16,17,24,19,29,27,18,3,10/E:(6,7)(8,9)(12,13)(14,15)/rA:35cCCOCCCCCCOCCCCCCCONCCCCNCCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N2O5 |
All Atoms: | 61 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0761 |
Area: | 723.007 |
Solvation: | -7.99907 |
Coulombic: | -63.7417 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 470.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.26 |
LogP (Chemaxon): | 2.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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