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Chemical ID: 6884164
Chemical ID:
6884164
Name [?]:
(3,4-dichlorophenyl)carbamoylmethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2ccc(c(c2)Cl)Cl
InChi [?]:
InChI=1/C21H23Cl2NO4/c1-2-3-4-5-12-27-17-9-6-15(7-10-17)21(26)28-14-20(25)24-16-8-11-18(22)19(23)13-16/h6-11,13H,2-5,12,14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,5,10,12,22,9,13,23,6,26,17,11,21,8,24,25,18,14,28,27,20,19,15,7,16/E:(6,7)(9,10)/rA:28nCCCCCCOCCCCCCCOOCCONCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23Cl2NO4 |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9695 |
Area: | 696.364 |
Solvation: | -4.43958 |
Coulombic: | -50.0729 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.34 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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