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Chemical ID: 7036105
Chemical ID:
7036105
Name [?]:
5-(4-benzyloxy-3-ethoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCc2ccccc2)C3C(=C(C(=O)N3CCN(C)C)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H34N2O6/c1-5-38-26-19-23(13-16-25(26)39-20-21-9-7-6-8-10-21)28-27(29(34)22-11-14-24(37-4)15-12-22)30(35)31(36)33(28)18-17-32(2)3/h6-16,19,28,35H,5,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,39,2,15,14,16,13,17,33,37,7,34,36,8,25,24,5,11,12,32,6,35,9,4,19,18,30,20,21,26,23,31,29,22,38,3,10/E:(2,3)(7,8)(9,10)(11,12)(14,15)/rA:39cCCOCCCCCCOCCCCCCCCCCCONCCNCCOCOCCCCCCOC/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;s26;s20;s19;d30;s30;s32;d33;s34;d35;d32s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O6 |
All Atoms: | 73 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3105 |
Area: | 819.876 |
Solvation: | -9.18639 |
Coulombic: | -70.4413 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.66 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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