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Chemical ID: 5523491
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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