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Chemical ID: 7977271
Chemical ID:
7977271
Name [?]:
3-[2-(o-tolylmethoxy)phenyl]-2-phenyl-prop-2-enoic acid
SMILES [?]:
Cc1ccccc1COc2ccccc2\C=C(\c3ccccc3)/C(=O)O
InChi [?]:
InChI=1/C23H20O3/c1-17-9-5-6-13-20(17)16-26-22-14-8-7-12-19(22)15-21(23(24)25)18-10-3-2-4-11-18/h2-15H,16H2,1H3,(H,24,25)/b21-15-
InChi Info:
AuxInfo=1/1/N:1,21,20,22,4,5,13,12,3,19,23,14,6,11,16,8,2,18,15,7,17,10,24,25,26,9/E:(3,4)(10,11)(24,25)/rA:26nCCCCCCCCOCCCCCCCCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s17;s18;d19;s20;d21;d18s22;s17;d24;s24;/rC:-.276,3.0073,1.4589;.242,1.6389,1.098;.706,1.3905,-.1804;1.1811,.1355,-.5114;1.1927,-.8714,.436;.7296,-.6227,1.7143;.2584,.6339,2.0467;-.2464,.905,3.4405;-.1364,-.2833,4.2265;-.6031,.0203,5.4638;-1.0687,1.2962,5.7387;-1.5436,1.6044,6.9989;-1.559,.6442,7.9982;-1.1004,-.6296,7.746;-.622,-.9591,6.4714;-.1319,-2.3129,6.1942;.7618,-2.9001,7.0386;1.0891,-4.3368,6.8881;.1071,-5.3046,7.0996;.4182,-6.6413,6.9579;1.7011,-7.0225,6.6073;2.6794,-6.0674,6.3962;2.3791,-4.7272,6.5288;1.4005,-2.1086,8.0979;1.2313,-.9055,8.1436;2.1747,-2.7163,9.0199;
Chemical Details
Atom Count
Formula: | C23H20O3 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9095 |
Area: | 566.801 |
Solvation: | -3.2605 |
Coulombic: | -39.7139 |
Bond Count [?]
All: | 48 |
Single: | 37 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 344.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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