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Chemical ID: 4153976
Chemical ID:
4153976
Name [?]:
N-(3-chloro-2-methyl-phenyl)-4-(3-methylphenoxy)-butanamide
SMILES [?]:
Cc1cccc(c1)OCCCC(=O)Nc2cccc(c2C)Cl
InChi [?]:
InChI=1/C18H20ClNO2/c1-13-6-3-7-15(12-13)22-11-5-10-18(21)20-17-9-4-8-16(19)14(17)2/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,4,17,10,3,5,18,16,11,9,7,2,20,6,19,15,12,22,14,13,8/rA:22nCCCCCCCOCCCCONCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClNO2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1092 |
Area: | 545.695 |
Solvation: | -3.53317 |
Coulombic: | -28.7437 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.81 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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