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Chemical ID: 7342042

Chemical ID:

7342042

Name [?]:

4-[2-(4-cyclohexylphenyl)-2-oxo-ethoxy]benzonitrile

SMILES [?]:

c1cc(ccc1C#N)OCC(=O)c2ccc(cc2)C3CCCCC3

InChi [?]:

InChI=1/C21H21NO2/c22-14-16-6-12-20(13-7-16)24-15-21(23)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17H,1-5,15H2

InChi Info:

AuxInfo=1/0/N:22,21,23,20,24,1,5,15,17,14,18,2,4,7,10,6,19,16,13,3,11,8,12,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:24nCCCCCCCNOCCOCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s3;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁NO₂
All Atoms:	45
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.66719
Area:	561.512
Solvation:	-4.37062
Coulombic:	-20.7862

Bond Count [?]

All:	26
Single:	18
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.397
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.76
LogP (Chemaxon):	4.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value