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Chemical ID: 4153770
Chemical ID:
4153770
Name [?]:
ethyl 3-[4-(4-ethylphenoxy)butanoylamino]benzoate
SMILES [?]:
CCc1ccc(cc1)OCCCC(=O)Nc2cccc(c2)C(=O)OCC
InChi [?]:
InChI=1/C21H25NO4/c1-3-16-10-12-19(13-11-16)26-14-6-9-20(23)22-18-8-5-7-17(15-18)21(24)25-4-2/h5,7-8,10-13,15H,3-4,6,9,14H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,2,25,18,11,19,17,12,4,8,5,7,10,21,3,20,16,6,13,22,15,14,23,24,9/E:(10,11)(12,13)/rA:26nCCCCCCCCOCCCCONCCCCCCCOOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.057 |
Area: | 627.21 |
Solvation: | -4.62326 |
Coulombic: | -47.8645 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.45 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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