Chemical ID: 4161427

CCc1cccc(c1)OCC(=O)Oc2ccc(cc2OC)C=C(C#N)c3ccc(cc3)Cl
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

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Descriptor Annotations

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