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Chemical ID: 6986587

Chemical ID:

6986587

Name [?]:

(4-phenylphenyl) 2-(4-ethylphenoxy)acetate

SMILES [?]:

CCc1ccc(cc1)OCC(=O)Oc2ccc(cc2)c3ccccc3

InChi [?]:

InChI=1/C22H20O3/c1-2-17-8-12-20(13-9-17)24-16-22(23)25-21-14-10-19(11-15-21)18-6-4-3-5-7-18/h3-15H,2,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,23,22,24,21,25,4,8,16,18,5,7,15,19,10,3,20,17,6,14,11,12,9,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:25nCCCCCCCCOCCOOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀O₃
All Atoms:	45
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7123
Area:	576.205
Solvation:	-3.69283
Coulombic:	-30.0721

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.392
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.78
LogP (Chemaxon):	5.6

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