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Chemical ID: 6884025
Chemical ID:
6884025
Name [?]:
o-tolylcarbamoylmethyl 4-hexoxybenzoate
SMILES [?]:
CCCCCCOc1ccc(cc1)C(=O)OCC(=O)Nc2ccccc2C
InChi [?]:
InChI=1/C22H27NO4/c1-3-4-5-8-15-26-19-13-11-18(12-14-19)22(25)27-16-21(24)23-20-10-7-6-9-17(20)2/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,27,2,3,4,24,23,5,25,22,10,12,9,13,6,17,26,11,8,21,18,14,20,19,15,7,16/E:(11,12)(13,14)/rA:27nCCCCCCOCCCCCCCOOCCONCCCCCCC/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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO4 |
All Atoms: | 54 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9536 |
Area: | 653.022 |
Solvation: | -4.37197 |
Coulombic: | -49.9949 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 369.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.32 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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