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Chemical ID: 7444357
Chemical ID:
7444357
Name [?]:
4-[hydroxy-(4-isobutoxyphenyl)-methylene]-1-(3-methoxypropyl)-5-(4-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)COc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccncc3)O
InChi [?]:
InChI=1/C24H28N2O5/c1-16(2)15-31-19-7-5-18(6-8-19)22(27)20-21(17-9-11-25-12-10-17)26(13-4-14-30-3)24(29)23(20)28/h5-12,16,21,27H,4,13-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,24,21,8,10,7,11,26,30,27,29,20,22,4,2,25,9,6,13,14,12,18,16,28,15,31,19,17,23,5/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCOCCCCCCCCCNCOCOCCCOCCCCNCCO/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: | C24H28N2O5 |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.31491 |
Area: | 647.601 |
Solvation: | -6.87511 |
Coulombic: | -63.0478 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.49 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.46 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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