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Chemical ID: 4484258
Chemical ID:
4484258
Name [?]:
ethyl 4-[2-(4-sec-butylphenoxy)acetyl]aminobenzoate
SMILES [?]:
CCC(C)c1ccc(cc1)OCC(=O)Nc2ccc(cc2)C(=O)OCC
InChi [?]:
InChI=1/C21H25NO4/c1-4-15(3)16-8-12-19(13-9-16)26-14-20(23)22-18-10-6-17(7-11-18)21(24)25-5-2/h6-13,15H,4-5,14H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,4,2,25,18,20,6,10,17,21,7,9,12,3,5,19,16,8,13,22,15,14,23,24,11/E:(6,7)(8,9)(10,11)(12,13)/rA:26cCCCCCCCCCCOCCONCCCCCCCOOCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7128 |
Area: | 619.795 |
Solvation: | -4.78211 |
Coulombic: | -49.3156 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 355.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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