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Chemical ID: 7061228
Chemical ID:
7061228
Name [?]:
5-(4-benzyloxy-3-ethoxy-phenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCCOC)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C29H30N2O6/c1-3-36-24-18-22(10-11-23(24)37-19-20-8-5-4-6-9-20)26-25(27(32)21-12-14-30-15-13-21)28(33)29(34)31(26)16-7-17-35-2/h4-6,8-15,18,26,33H,3,7,16-17,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,15,14,16,25,13,17,7,8,33,37,34,36,24,26,5,11,12,32,6,9,4,19,18,30,20,21,35,23,31,29,22,27,3,10/E:(5,6)(8,9)(12,13)(14,15)/rA:37cCCOCCCCCCOCCCCCCCCCCCONCCCOCOCOCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;s18;d19;s20;d21;s18s21;s23;s24;s25;s26;s27;s20;s19;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 67 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.88361 |
Area: | 789.404 |
Solvation: | -9.85148 |
Coulombic: | -69.1381 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.81 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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