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Chemical ID: 4160464
Chemical ID:
4160464
Name [?]:
4-(2,4-dimethylphenoxy)-N-(2-methoxy-5-nitro-phenyl)-butanamide
SMILES [?]:
Cc1ccc(c(c1)C)OCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H22N2O5/c1-13-6-8-17(14(2)11-13)26-10-4-5-19(22)20-16-12-15(21(23)24)7-9-18(16)25-3/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,8,23,11,12,3,19,4,20,10,7,17,2,6,18,16,5,21,13,15,24,14,25,26,22,9/E:(23,24)/CRV:21.5/rA:26nCCCCCCCCOCCCCONCCCCCCOCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s18;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.34089 |
Area: | 599.566 |
Solvation: | -9.64826 |
Coulombic: | -45.8347 |
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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