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Chemical ID: 6835262

Chemical ID:

6835262

Name [?]:

(4-benzyloxyphenyl) 3-phenylpropanoate

SMILES [?]:

c1ccc(cc1)CCC(=O)Oc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C22H20O3/c23-22(16-11-18-7-3-1-4-8-18)25-21-14-12-20(13-15-21)24-17-19-9-5-2-6-10-19/h1-10,12-15H,11,16-17H2

InChi Info:

AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,7,14,16,13,17,8,19,4,20,15,12,9,10,18,11/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/rA:25nCCCCCCCCCOOCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.1034
Area:	585.139
Solvation:	-3.5251
Coulombic:	-28.9408

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	332.392
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.13
LogP (Chemaxon):	5.31

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