Chemical ID: 5056204

CCOc1ccc(cc1)N2C(=C(C(C(=C2C)C(=O)OCC)c3ccc(cc3)[N+](=O)[O-])C(=O)OCC)C
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

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Descriptor Annotations

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