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Chemical ID: 5608034

Chemical ID:

5608034

Name [?]:

5-(4-ethylphenyl)-3-(4-heptoxyphenyl)-1,2,4-oxadiazole

SMILES [?]:

CCCCCCCOc1ccc(cc1)c2nc(on2)c3ccc(cc3)CC

InChi [?]:

InChI=1/C23H28N2O2/c1-3-5-6-7-8-17-26-21-15-13-19(14-16-21)22-24-23(27-25-22)20-11-9-18(4-2)10-12-20/h9-16H,3-8,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,27,2,26,3,4,5,6,22,24,21,25,11,13,10,14,7,23,12,20,9,15,17,16,19,8,18/E:(9,10)(11,12)(13,14)(15,16)/rA:27nCCCCCCCOCCCCCCCNCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d15s18;s17;s20;d21;s22;d23;d20s24;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₂O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0465
Area:	658.455
Solvation:	-2.41486
Coulombic:	-24.4653

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	364.481
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	7.98
LogP (Chemaxon):	7.08

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value