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Chemical ID: 7036213
Chemical ID:
7036213
Name [?]:
5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C31H34N2O6/c1-5-38-26-17-23(10-13-25(26)39-16-14-20(2)3)28-27(29(34)22-8-11-24(37-4)12-9-22)30(35)31(36)33(28)19-21-7-6-15-32-18-21/h6-13,15,17-18,20,28,35H,5,14,16,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,15,39,2,25,24,33,37,7,34,36,8,12,26,11,5,28,22,13,23,32,6,35,9,4,17,16,30,18,19,27,21,31,29,20,38,3,10/E:(2,3)(8,9)(11,12)/rA:39cCCOCCCCCCOCCCCCCCCCONCCCCCNCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;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: | 11.1225 |
Area: | 810.053 |
Solvation: | -9.12881 |
Coulombic: | -69.3455 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 530.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.41 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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