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Chemical ID: 7191102
Chemical ID:
7191102
Name [?]:
4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)-methylene]-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCOC)c3ccc(c(c3)OC)O)O
InChi [?]:
InChI=1/C26H31NO7/c1-15(2)14-34-20-9-7-18(12-16(20)3)24(29)22-23(17-6-8-19(28)21(13-17)33-5)27(10-11-32-4)26(31)25(22)30/h6-9,12-13,15,23,28-29H,10-11,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:11,12,1,24,32,26,5,27,6,21,22,3,30,9,10,2,25,4,28,7,29,14,15,13,19,17,16,33,34,20,18,23,31,8/E:(1,2)/rA:34cCCCCCCCOCCCCCCCNCOCOCCOCCCCCCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s15;s25;d26;s27;d28;d25s29;s29;s31;s28;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO7 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.67369 |
Area: | 668.202 |
Solvation: | -9.03135 |
Coulombic: | -81.151 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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