ChemDB: Chemical Search
Download
Chemical ID: 4201687
Chemical ID:
4201687
Name [?]:
1-[4-(2-methoxyphenoxy)butoxy]-4-methyl-2-nitro-benzene
SMILES [?]:
Cc1ccc(c(c1)[N+](=O)[O-])OCCCCOc2ccccc2OC
InChi [?]:
InChI=1/C18H21NO5/c1-14-9-10-16(15(13-14)19(20)21)23-11-5-6-12-24-18-8-4-3-7-17(18)22-2/h3-4,7-10,13H,5-6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,20,19,13,14,21,18,3,4,12,15,7,2,6,5,22,17,8,9,10,23,11,16/E:(20,21)/CRV:19.5/rA:24nCCCCCCCN+OO-OCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.96804 |
Area: | 568.258 |
Solvation: | -12.2384 |
Coulombic: | -33.7667 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 331.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.08 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|