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Chemical ID: 7976254
Chemical ID:
7976254
Name [?]:
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxy-phenyl]prop-2-enoic acid
SMILES [?]:
Cc1ccc(c(c1)OCCOc2ccc(cc2OC)\C=C\C(=O)O)C
InChi [?]:
InChI=1/C20H22O5/c1-14-4-5-15(2)18(12-14)25-11-10-24-17-8-6-16(7-9-20(21)22)13-19(17)23-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,22)/b9-7+
InChi Info:
AuxInfo=1/1/N:1,25,19,3,4,14,20,13,21,10,9,7,16,2,5,15,12,6,17,22,23,24,18,11,8/E:(21,22)/rA:25nCCCCCCCOCCOCCCCCCOCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;d20;s21;d22;s22;s5;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6883,-1.1997;.0244,-2.0706,-1.2107;.0391,-2.7719,-.0203;.0355,-2.0879,1.1864;.0229,-.7004,1.1947;.05,-2.7755,2.3585;.0418,-1.8046,3.407;.0574,-2.5163,4.7613;1.2887,-3.2256,4.9125;1.245,-3.8338,6.1261;.125,-3.687,6.934;.0744,-4.3017,8.1655;1.154,-5.0766,8.6053;2.2825,-5.2239,7.7901;2.3223,-4.6084,6.5547;3.4168,-4.7497,5.7599;4.3389,-5.5786,6.4703;1.1031,-5.7332,9.919;.0133,-5.5894,10.7043;-.0358,-6.2228,11.9717;.9034,-6.8959,12.3521;-1.1244,-6.0792,12.756;.0585,-4.2788,-.033;
Chemical Details
Atom Count
Formula: | C20H22O5 |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.56699 |
Area: | 593.598 |
Solvation: | -7.27295 |
Coulombic: | -48.9436 |
Bond Count [?]
All: | 48 |
Single: | 40 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 342.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.73 |
LogP (Chemaxon): | 4.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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