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Chemical ID: 5432450
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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Experimental Annotations
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Descriptor Annotations
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