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Chemical ID: 5239550
Chemical ID:
5239550
Name [?]:
ethyl 2-[6-[1-(4-ethoxyphenyl)ethyl]benzo[1,3]dioxol-5-yl]oxyacetate
SMILES [?]:
CCOc1ccc(cc1)C(C)c2cc3c(cc2OCC(=O)OCC)OCO3
InChi [?]:
InChI=1/C21H24O6/c1-4-23-16-8-6-15(7-9-16)14(3)17-10-19-20(27-13-26-19)11-18(17)25-12-21(22)24-5-2/h6-11,14H,4-5,12-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,11,2,23,6,8,5,9,13,16,19,26,10,7,4,12,17,14,15,20,21,3,22,18,27,25/E:(6,7)(8,9)/rA:27cCCOCCCCCCCCCCCCCCOCCOOCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s10;s12;d13;s14;d15;d12s16;s17;s18;s19;d20;s20;s22;s23;s15;s25;s14s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24O6 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.19754 |
Area: | 610.164 |
Solvation: | -6.05657 |
Coulombic: | -50.7245 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 372.412 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.9 |
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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