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Chemical ID: 4152333
Chemical ID:
4152333
Name [?]:
2-(4-isopropyl-3-methyl-phenoxy)-N-(4-nitrophenyl)-acetamide
SMILES [?]:
Cc1cc(ccc1C(C)C)OCC(=O)Nc2ccc(cc2)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H20N2O4/c1-12(2)17-9-8-16(10-13(17)3)24-11-18(21)19-14-4-6-15(7-5-14)20(22)23/h4-10,12H,11H2,1-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:9,10,1,17,21,18,20,5,6,3,12,8,2,16,19,4,7,13,15,22,14,23,24,11/E:(1,2)(4,5)(6,7)(22,23)/CRV:20.5/rA:24nCCCCCCCCCCOCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s8;s4;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.543 |
Area: | 558.836 |
Solvation: | -9.42789 |
Coulombic: | -40.0229 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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