Chemical ID: 5523491

COc1cc(ccc1OCC(=O)O)C=C(C#N)c2ccc3ccccc3c2
Chemical ID:
5523491
Name [?]:
2-[4-[2-cyano-2-(2-naphthyl)vinyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
COc1cc(ccc1OCC(=O)O)C=C(C#N)c2ccc3ccccc3c2
InChi [?]:
InChI=1/C22H17NO4/c1-26-21-11-15(6-9-20(21)27-14-22(24)25)10-19(13-23)18-8-7-16-4-2-3-5-17(16)12-18/h2-12H,14H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,23,24,22,25,6,20,19,7,14,4,27,16,10,5,21,26,18,15,8,3,11,17,12,13,2,9/E:(24,25)/rA:27nCOCCCCCCOCCOOCCCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;t16;s15;s18;d19;s20;s21;d22;s23;d24;d21s25;d18s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H17NO4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.24787
Area:591.742
Solvation:-6.54568
Coulombic:-46.4931
Bond Count [?]
All:29
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:359.375
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.08
LogP (Chemaxon):4.02

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