Chemical ID: 4158120

Cc1ccc(c(c1)OCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])C
Chemical ID:
4158120
Name [?]:
4-(2,5-dimethylphenoxy)-N-(2-methoxy-5-nitro-phenyl)-butanamide
SMILES [?]:
Cc1ccc(c(c1)OCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])C
InChi [?]:
InChI=1/C19H22N2O5/c1-13-6-7-14(2)18(11-13)26-10-4-5-19(22)20-16-12-15(21(23)24)8-9-17(16)25-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,26,22,10,11,3,4,18,19,9,7,16,2,5,17,15,20,6,12,14,23,13,24,25,21,8/E:(23,24)/CRV:21.5/rA:26nCCCCCCCOCCCCONCCCCCCOCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s17;d23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H22N2O5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:5.37129
Area:599.233
Solvation:-9.60953
Coulombic:-45.873
Bond Count [?]
All:27
Single:19
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:358.388
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.54
LogP (Chemaxon):3.94

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue