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Chemical ID: 7975388
Chemical ID:
7975388
Name [?]:
2-cyano-3-[2-[2-(2,6-dimethylphenoxy)ethoxy]-4-methoxy-phenyl]-prop-2-enoic acid
SMILES [?]:
Cc1cccc(c1OCCOc2cc(ccc2\C=C(/C#N)\C(=O)O)OC)C
InChi [?]:
InChI=1/C21H21NO5/c1-14-5-4-6-15(2)20(14)27-10-9-26-19-12-18(25-3)8-7-16(19)11-17(13-22)21(23)24/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)/b17-11+
InChi Info:
AuxInfo=1/1/N:1,27,26,4,3,5,16,15,10,9,18,13,20,2,6,17,19,14,12,7,22,21,23,24,25,11,8/E:(1,2)(5,6)(14,15)(23,24)/rA:27nCCCCCCCOCCOCCCCCCCCCNCOOOCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s19;t20;s19;d22;s22;s14;s25;s6;/rC:.253,1.8286,.1321;.5213,.3467,.0758;.7469,-.2693,-1.1399;.993,-1.6288,-1.1922;1.0139,-2.3753,-.0285;.7889,-1.764,1.1897;.5474,-.399,1.2454;.3261,.2048,2.4426;1.6007,.6204,2.9375;1.4218,1.3115,4.2907;.9344,.3678,5.2468;.7963,1.0341,6.4199;1.1091,2.3795,6.4973;.9653,3.0563,7.7004;.5069,2.3885,8.834;.194,1.0624,8.7751;.3278,.3619,7.566;.0035,-1.0167,7.5011;.2242,-1.8304,8.5953;.9122,-1.3176,9.7417;1.4581,-.9108,10.6511;-.2467,-3.2211,8.5829;-.8309,-3.6565,7.6095;-.0312,-4.0154,9.6511;1.2733,4.3756,7.7732;1.0258,4.7838,9.1201;.8117,-2.5781,2.4576;
Chemical Details
Atom Count
Formula: | C21H21NO5 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14527 |
Area: | 597.139 |
Solvation: | -5.78322 |
Coulombic: | -53.4462 |
Bond Count [?]
All: | 49 |
Single: | 40 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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