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Chemical ID: 7189647
Chemical ID:
7189647
Name [?]:
4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)-methylene]-1-(3-methoxypropyl)-5-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccccc3)O
InChi [?]:
InChI=1/C26H31NO5/c1-17(2)16-32-21-12-11-20(15-18(21)3)24(28)22-23(19-9-6-5-7-10-19)27(13-8-14-31-4)26(30)25(22)29/h5-7,9-12,15,17,23,28H,8,13-14,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:11,12,1,25,29,28,30,22,27,31,5,6,21,23,3,9,10,2,26,4,7,14,15,13,19,17,16,32,20,18,24,8/E:(1,2)(6,7)(9,10)/rA:32cCCCCCCCOCCCCCCCNCOCOCCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s15;s26;d27;s28;d29;d26s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31NO5 |
All Atoms: | 63 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8887 |
Area: | 682.691 |
Solvation: | -6.17862 |
Coulombic: | -60.5271 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.94 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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