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Chemical ID: 7061201
Chemical ID:
7061201
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C27H25N3O5/c1-3-14-35-21-8-7-20(15-22(21)34-4-2)24-23(25(31)19-9-12-28-13-10-19)26(32)27(33)30(24)17-18-6-5-11-29-16-18/h3,5-13,15-16,24,32H,1,4,14,17H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,2,23,22,7,8,31,35,24,32,34,11,5,26,20,21,30,6,9,4,15,14,28,16,17,33,25,19,29,27,18,3,10/E:(9,10)(12,13)/rA:35cCCOCCCCCCOCCCCCCCONCCCCCNCOCOCCCNCC/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: | C27H25N3O5 |
All Atoms: | 60 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.38928 |
Area: | 721.535 |
Solvation: | -8.64909 |
Coulombic: | -66.2181 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 471.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.0 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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