Chemical ID: 4477492

CCOc1cc(ccc1OCc2ccc(cc2)C(=O)O)C=C(C#N)c3ccc(cc3)Cl
Chemical ID:
4477492
Name [?]:
4-[[4-[2-(4-chlorophenyl)-2-cyano-vinyl]-2-ethoxy-phenoxy]methyl]benzoic acid
SMILES [?]:
CCOc1cc(ccc1OCc2ccc(cc2)C(=O)O)C=C(C#N)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C25H20ClNO4/c1-2-30-24-14-18(13-21(15-27)19-8-10-22(26)11-9-19)5-12-23(24)31-16-17-3-6-20(7-4-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,13,17,7,14,16,26,30,27,29,8,21,5,23,11,12,6,25,15,22,28,9,4,18,31,24,19,20,3,10/E:(3,4)(6,7)(8,9)(10,11)(28,29)/rA:31nCCOCCCCCCOCCCCCCCCOOCCCNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s6;w21;s22;t23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20ClNO4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.6228
Area:703.013
Solvation:-5.95252
Coulombic:-48.8239
Bond Count [?]
All:33
Single:21
Double:11
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:433.883
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.81
LogP (Chemaxon):5.63

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Descriptor Annotations

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