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Chemical ID: 7033831
Chemical ID:
7033831
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(4-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCC=C)Cc4ccncc4)O
InChi [?]:
InChI=1/C30H30N2O6/c1-4-17-38-24-12-9-22(18-25(24)37-6-3)27-26(28(33)21-7-10-23(11-8-21)36-5-2)29(34)30(35)32(27)19-20-13-15-31-16-14-20/h4,7-16,18,27,34H,1,5-6,17,19H2,2-3H3
InChi Info:
AuxInfo=1/0/N:30,1,26,29,2,25,6,8,19,5,9,20,33,37,34,36,28,23,31,32,7,18,4,21,22,12,17,10,13,14,35,16,11,38,15,3,24,27/E:(7,8)(10,11)(13,14)(15,16)/rA:38cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;d29;s16;s31;s32;d33;s34;d35;d32s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30N2O6 |
All Atoms: | 68 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4355 |
Area: | 788.115 |
Solvation: | -9.26742 |
Coulombic: | -69.9406 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.59 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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