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Chemical ID: 6868309

Chemical ID:

6868309

Name [?]:

(3-phenoxyphenyl)methyl 4-fluorobenzoate

SMILES [?]:

c1ccc(cc1)Oc2cccc(c2)COC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C20H15FO3/c21-17-11-9-16(10-12-17)20(22)23-14-15-5-4-8-19(13-15)24-18-6-2-1-3-7-18/h1-13H,14H2

InChi Info:

AuxInfo=1/0/N:1,2,6,10,11,3,5,9,19,23,20,22,13,14,12,18,21,4,8,16,24,17,15,7/E:(2,3)(6,7)(9,10)(11,12)/rA:24nCCCCCCOCCCCCCCOCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₅FO₃
All Atoms:	39
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.79905
Area:	534.293
Solvation:	-3.55827
Coulombic:	-34.3631

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	322.33
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.31
LogP (Chemaxon):	4.94

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