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Chemical ID: 6141616
Chemical ID:
6141616
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(2-tert-butylphenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccccc1OCC(=O)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C20H23NO4/c1-20(2,3)15-6-4-5-7-16(15)23-12-19(22)21-11-14-8-9-17-18(10-14)25-13-24-17/h4-10H,11-13H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,6,9,18,19,22,16,12,24,17,5,10,20,21,13,2,15,14,11,25,23/E:(1,2,3)/rA:25nCCCCCCCCCCOCCONCCCCCCCOCO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86315 |
Area: | 560.806 |
Solvation: | -5.157 |
Coulombic: | -46.501 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.18 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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