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Chemical ID: 5112504
Chemical ID:
5112504
Name [?]:
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenoxy)-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1ccc(cc1)OCC(=O)N(Cc2ccc(cc2)OC)c3ccc(cc3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H22N2O5/c1-17-3-11-22(12-4-17)30-16-23(26)24(15-18-5-13-21(29-2)14-6-18)19-7-9-20(10-8-19)25(27)28/h3-14H,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,3,7,15,19,23,27,24,26,4,6,16,18,13,9,2,14,22,25,17,5,10,12,28,11,29,30,20,8/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(27,28)/CRV:25.5/rA:30nCCCCCCCOCCONCCCCCCCOCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s12;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.63906 |
Area: | 633.931 |
Solvation: | -11.2092 |
Coulombic: | -43.1591 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.431 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.65 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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