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Chemical ID: 7456267
Chemical ID:
7456267
Name [?]:
4-[hydroxy-(4-isobutoxyphenyl)-methylene]-1-(3-methoxypropyl)-5-phenyl-pyrrolidine-2,3-dione
SMILES [?]:
CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccccc3)O
InChi [?]:
InChI=1/C25H29NO5/c1-17(2)16-31-20-12-10-19(11-13-20)23(27)21-22(18-8-5-4-6-9-18)26(14-7-15-30-3)25(29)24(21)28/h4-6,8-13,17,22,27H,7,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,24,28,27,29,21,26,30,8,10,7,11,20,22,4,2,25,9,6,13,14,12,18,16,15,31,19,17,23,5/E:(1,2)(5,6)(8,9)(10,11)(12,13)/rA:31cCCCCOCCCCCCCCCNCOCOCCCOCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s14;s25;d26;s27;d28;d25s29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO5 |
All Atoms: | 60 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1275 |
Area: | 649.044 |
Solvation: | -6.09864 |
Coulombic: | -60.6919 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.72 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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