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Chemical ID: 7188937
Chemical ID:
7188937
Name [?]:
4-[(4-butoxy-3-methyl-phenyl)-hydroxy-methylene]-5-(4-nitrophenyl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc(cc4)[N+](=O)[O-])O
InChi [?]:
InChI=1/C28H27N3O6/c1-3-4-14-37-23-12-9-21(15-18(23)2)26(32)24-25(20-7-10-22(11-8-20)31(35)36)30(28(34)27(24)33)17-19-6-5-13-29-16-19/h5-13,15-16,25,32H,3-4,14,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,3,24,23,29,33,8,30,32,7,25,4,10,27,21,11,22,28,9,31,6,14,15,13,19,17,26,16,34,37,20,18,35,36,5/E:(7,8)(10,11)(35,36)/CRV:31.5/rA:37cCCCCOCCCCCCCCCCNCOCOCCCCCNCCCCCCCN+OO-O/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;d23;s24;d25;d22s26;s15;s28;d29;s30;d31;d28s32;s31;d34;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N3O6 |
All Atoms: | 64 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.69886 |
Area: | 739.072 |
Solvation: | -11.7779 |
Coulombic: | -67.3021 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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