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Chemical ID: 7349572

Cc1ccc(cc1)OCCOC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC(C3)C

Chemical ID:

7349572

Name [?]:

2-(4-methylphenoxy)ethyl 4-(3-methyl-1-piperidyl)-3-nitro-benzoate

SMILES [?]:

Cc1ccc(cc1)OCCOC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC(C3)C

InChi [?]:

InChI=1/C22H26N2O5/c1-16-5-8-19(9-6-16)28-12-13-29-22(25)18-7-10-20(21(14-18)24(26)27)23-11-3-4-17(2)15-23/h5-10,14,17H,3-4,11-13,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,29,25,26,3,7,15,4,6,16,24,9,10,19,28,2,27,14,5,17,18,12,23,20,13,21,22,8,11/E:(5,6)(8,9)(26,27)/CRV:24.5/rA:29cCCCCCCCOCCOCOCCCCCCN+OO-NCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s17;s23;s24;s25;s26;s23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₂O₅
All Atoms:	55
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	5.7801
Area:	639.922
Solvation:	-10.2179
Coulombic:	-44.5204

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	398.452
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.26
LogP (Chemaxon):	5.02

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value