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Chemical ID: 7453551
Chemical ID:
7453551
Name [?]:
4-[(4-benzyloxyphenyl)-hydroxy-methylene]-1-(2-methoxyethyl)-5-(4-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
COCCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)O)C(=O)C1=O)c4ccncc4
InChi [?]:
InChI=1/C26H24N2O5/c1-32-16-15-28-23(19-11-13-27-14-12-19)22(25(30)26(28)31)24(29)20-7-9-21(10-8-20)33-17-18-5-3-2-4-6-18/h2-14,23,29H,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,10,14,11,13,29,33,30,32,4,3,16,17,28,9,12,7,6,8,24,26,31,5,23,25,27,2,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33cCOCCNCCCCCCCCCOCCCCCCCOCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;d18;s19;d20;d17s21;s8;s7;d24;s5s24;d26;s6;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O5 |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.13022 |
Area: | 634.985 |
Solvation: | -6.74441 |
Coulombic: | -63.6819 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 444.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.74 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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