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Chemical ID: 7976267
Chemical ID:
7976267
Name [?]:
3-[2-[2-(2-tert-butylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILES [?]:
CC(C)(C)c1ccccc1OCCOc2ccccc2\C=C\C(=O)O
InChi [?]:
InChI=1/C21H24O4/c1-21(2,3)17-9-5-7-11-19(17)25-15-14-24-18-10-6-4-8-16(18)12-13-20(22)23/h4-13H,14-15H2,1-3H3,(H,22,23)/b13-12+
InChi Info:
AuxInfo=1/1/N:1,3,4,18,7,17,8,19,6,16,9,21,22,13,12,20,5,15,10,23,2,24,25,14,11/E:(1,2,3)(22,23)/rA:25nCCCCCCCCCCOCCOCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;s22;d23;s23;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7421,-.5109,1.2415;-1.4333,-.5336,.0129;.7074,-.4901,-1.2379;1.2168,.4192,-2.1449;1.8635,-.026,-3.2827;2.0028,-1.3819,-3.5159;1.4958,-2.295,-2.6121;.8509,-1.8506,-1.4666;.3516,-2.747,-.5755;.6436,-4.0477,-1.0904;.1051,-5.1094,-.1292;-1.3211,-5.0319,-.0844;-1.739,-5.9915,.779;-.8151,-6.804,1.4175;-1.2417,-7.7806,2.2963;-2.593,-7.957,2.5479;-3.5266,-7.1597,1.9233;-3.109,-6.1626,1.0345;-4.0983,-5.3081,.3643;-5.4161,-5.4835,.6052;-6.3708,-4.6589,-.0415;-6.0035,-3.7934,-.8134;-7.6869,-4.8341,.1991;
Chemical Details
Atom Count
Formula: | C21H24O4 |
All Atoms: | 49 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.53311 |
Area: | 569.824 |
Solvation: | -4.71248 |
Coulombic: | -44.4348 |
Bond Count [?]
All: | 50 |
Single: | 42 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 340.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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