Chemical ID: 5432450

Cc1cc(ccc1OCCCC(=O)Oc2ccc(cc2)C#N)Cl
Chemical ID:
5432450
Name [?]:
(4-cyanophenyl) 4-(4-chloro-2-methyl-phenoxy)butanoate
SMILES [?]:
Cc1cc(ccc1OCCCC(=O)Oc2ccc(cc2)C#N)Cl
InChi [?]:
InChI=1/C18H16ClNO3/c1-13-11-15(19)6-9-17(13)22-10-2-3-18(21)23-16-7-4-14(12-20)5-8-16/h4-9,11H,2-3,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,17,19,5,16,20,6,9,3,21,2,18,4,15,7,12,23,22,13,8,14/E:(4,5)(7,8)/rA:23nCCCCCCCOCCCCOOCCCCCCCNCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;t21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16ClNO3
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.5728
Area:574.729
Solvation:-3.79537
Coulombic:-29.4911
Bond Count [?]
All:24
Single:16
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:329.777
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.29
LogP (Chemaxon):4.28

Name Annotations

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Descriptor Annotations

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