Chemical ID: 5766182

CCOc1ccc(cc1)C=C2C(=NOC2=O)C3CCCCC3
Chemical ID:
5766182
Name [?]:
3-cyclohexyl-4-[(4-ethoxyphenyl)methylene]isoxazol-5-one
SMILES [?]:
CCOc1ccc(cc1)C=C2C(=NOC2=O)C3CCCCC3
InChi [?]:
InChI=1/C18H21NO3/c1-2-21-15-10-8-13(9-11-15)12-16-17(19-22-18(16)20)14-6-4-3-5-7-14/h8-12,14H,2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,19,21,18,22,6,8,5,9,10,7,17,4,11,12,15,13,16,3,14/E:(4,5)(6,7)(8,9)(10,11)/rA:22nCCOCCCCCCCCCNOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s13;s11s14;d15;s12;s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21NO3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:8.83131
Area:476.561
Solvation:-3.08272
Coulombic:-24.9679
Bond Count [?]
All:24
Single:18
Double:6
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:299.364
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.71
LogP (Chemaxon):4.78

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Experimental Annotations

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Descriptor Annotations

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