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Chemical ID: 6892118
Chemical ID:
6892118
Name [?]:
(3-chloro-4-methyl-phenyl)carbamoylmethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2ccc(c(c2)Cl)C
InChi [?]:
InChI=1/C22H26ClNO4/c1-3-4-5-6-13-27-19-11-8-17(9-12-19)22(26)28-15-21(25)24-18-10-7-16(2)20(23)14-18/h7-12,14H,3-6,13,15H2,1-2H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,3,4,5,23,10,12,22,9,13,6,26,17,24,11,21,8,25,18,14,27,20,19,15,7,16/E:(8,9)(11,12)/rA:28nCCCCCCOCCCCCCCOOCCONCCCCCCClC/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: | C22H26ClNO4 |
All Atoms: | 54 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7345 |
Area: | 685.046 |
Solvation: | -4.39167 |
Coulombic: | -50.0058 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 403.899 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.95 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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