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Chemical ID: 4158120
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
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Experimental Annotations
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Descriptor Annotations
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