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Chemical ID: 5357467
Chemical ID:
5357467
Name [?]:
2-(1-cyclohexenyl)ethylcarbamoylmethyl 2-(4-cyanophenoxy)acetate
SMILES [?]:
c1cc(ccc1C#N)OCC(=O)OCC(=O)NCCC2=CCCCC2
InChi [?]:
InChI=1/C19H22N2O4/c20-12-16-6-8-17(9-7-16)24-14-19(23)25-13-18(22)21-11-10-15-4-2-1-3-5-15/h4,6-9H,1-3,5,10-11,13-14H2,(H,21,22)
InChi Info:
AuxInfo=1/1/N:23,22,24,21,25,1,5,2,4,19,18,7,14,10,20,6,3,15,11,8,17,16,12,9,13/E:(6,7)(8,9)/rA:25nCCCCCCCNOCCOOCCONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22N2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1811 |
Area: | 617.49 |
Solvation: | -5.25617 |
Coulombic: | -51.5956 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 342.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.69 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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