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Chemical ID: 5056204
Chemical ID:
5056204
Name [?]:
diethyl 1-(4-ethoxyphenyl)-2,6-dimethyl-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CCOc1ccc(cc1)N2C(=C(C(C(=C2C)C(=O)OCC)c3ccc(cc3)[N+](=O)[O-])C(=O)OCC)C
InChi [?]:
InChI=1/C27H30N2O7/c1-6-34-22-15-13-20(14-16-22)28-17(4)23(26(30)35-7-2)25(24(18(28)5)27(31)36-8-3)19-9-11-21(12-10-19)29(32)33/h9-16,25H,6-8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,21,35,16,36,2,20,34,23,27,24,26,6,8,5,9,15,11,22,7,25,4,14,12,13,17,31,10,28,18,32,29,30,3,19,33/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(23,24)(26,27)(30,31)(32,33)(35,36)/CRV:29.5/rA:36nCCOCCCCCCNCCCCCCCOOCCCCCCCCN+OO-COOCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s10d14;s15;s14;d17;s17;s19;s20;s13;s22;d23;s24;d25;d22s26;s25;d28;s28;s12;d31;s31;s33;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76316 |
Area: | 699.339 |
Solvation: | -8.72031 |
Coulombic: | -64.6547 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.536 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 5.3 |
LogP (Chemaxon): | 3.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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