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Chemical ID: 7479582

Chemical ID:

7479582

Name [?]:

3-phenylpropyl 2-(4-bromo-2,6-dimethyl-phenoxy)acetate

SMILES [?]:

Cc1cc(cc(c1OCC(=O)OCCCc2ccccc2)C)Br

InChi [?]:

InChI=1/C19H21BrO3/c1-14-11-17(20)12-15(2)19(14)23-13-18(21)22-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,19,18,20,14,17,21,15,13,3,5,9,2,6,16,4,10,7,23,11,12,8/E:(1,2)(4,5)(7,8)(11,12)(14,15)/rA:23nCCCCCCCOCCOOCCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁BrO₃
All Atoms:	44
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0965
Area:	575.385
Solvation:	-3.28809
Coulombic:	-29.5297

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	377.272
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.12
LogP (Chemaxon):	5.52

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