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Chemical ID: 4496887
Chemical ID:
4496887
Name [?]:
methyl 2-[2-chloro-4-[2-cyano-2-(4-cyanophenyl)-vinyl]-6-methoxy-phenoxy]acetate
SMILES [?]:
COc1cc(cc(c1OCC(=O)OC)Cl)C=C(C#N)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C20H15ClN2O4/c1-25-18-9-14(8-17(21)20(18)27-12-19(24)26-2)7-16(11-23)15-5-3-13(10-22)4-6-15/h3-9H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,22,24,21,25,16,6,4,26,18,10,23,5,20,17,7,3,11,8,15,27,19,12,2,13,9/E:(3,4)(5,6)/rA:27nCOCCCCCCOCCOOCClCCCNCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s7;s5;w16;s17;t18;s17;s20;d21;s22;d23;d20s24;s23;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H15ClN2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34201 |
Area: | 625.907 |
Solvation: | -6.30567 |
Coulombic: | -41.7577 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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