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Chemical ID: 5651413

CCOC(=O)C1=C(N(C(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCC)C)c3ccc(cc3)C)C

Chemical ID:

5651413

Name [?]:

diethyl 2,6-dimethyl-4-(3-nitrophenyl)-1-(p-tolyl)-4H-pyridine-3,5-dicarboxylate

SMILES [?]:

CCOC(=O)C1=C(N(C(=C(C1c2cccc(c2)N(=O)=O)C(=O)OCC)C)c3ccc(cc3)C)C

InChi [?]:

InChI=1/C26H28N2O6/c1-6-33-25(29)22-17(4)27(20-13-11-16(3)12-14-20)18(5)23(26(30)34-7-2)24(22)19-9-8-10-21(15-19)28(31)32/h8-15,24H,6-7H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,25,33,34,26,2,24,14,13,15,29,31,28,32,17,30,7,9,12,27,16,6,10,11,4,21,8,18,5,22,19,20,3,23/E:(1,2)(4,5)(6,7)(11,12)(13,14)(17,18)(22,23)(25,26)(29,30)(31,32)(33,34)/CRV:28.5/rA:34nCCOCOCCNCCCCCCCCCNOOCOOCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s16;d18;d18;s10;d21;s21;s23;s24;s9;s8;s27;d28;s29;d30;d27s31;s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.77318
Area:	645.3
Solvation:	-7.35933
Coulombic:	-58.1761

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.51
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	5.53
LogP (Chemaxon):	3.91

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value