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Chemical ID: 4161427
Chemical ID:
4161427
Name [?]:
[4-[2-(4-chlorophenyl)-2-cyano-vinyl]-2-methoxy-phenyl] 2-(3-ethylphenoxy)acetate
SMILES [?]:
CCc1cccc(c1)OCC(=O)Oc2ccc(cc2OC)C=C(C#N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H22ClNO4/c1-3-18-5-4-6-23(14-18)31-17-26(29)32-24-12-7-19(15-25(24)30-2)13-21(16-28)20-8-10-22(27)11-9-20/h4-15H,3,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,5,4,6,16,27,31,28,30,15,22,8,18,24,10,3,17,26,23,29,7,14,19,11,32,25,12,20,9,13/E:(8,9)(10,11)/rA:32nCCCCCCCCOCCOOCCCCCCOCCCCNCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;t24;s23;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22ClNO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0442 |
Area: | 722.152 |
Solvation: | -6.00955 |
Coulombic: | -40.1451 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 447.91 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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