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Chemical ID: 4090833
Chemical ID:
4090833
Name [?]:
methyl 3-[2-(2-tert-butylphenoxy)acetyl]aminobenzoate
SMILES [?]:
CC(C)(C)c1ccccc1OCC(=O)Nc2cccc(c2)C(=O)OC
InChi [?]:
InChI=1/C20H23NO4/c1-20(2,3)16-10-5-6-11-17(16)25-13-18(22)21-15-9-7-8-14(12-15)19(23)24-4/h5-12H,13H2,1-4H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,7,8,18,19,17,6,9,21,12,20,16,5,10,13,22,2,15,14,23,24,11/E:(1,2,3)/rA:25nCCCCCCCCCCOCCONCCCCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37713 |
Area: | 565.274 |
Solvation: | -4.75471 |
Coulombic: | -48.9736 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 341.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.22 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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