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Chemical ID: 6986822

Chemical ID:

6986822

Name [?]:

(2,5-dimethylphenyl) 2-(4-chloro-2-methyl-phenoxy)acetate

SMILES [?]:

Cc1ccc(c(c1)OC(=O)COc2ccc(cc2C)Cl)C

InChi [?]:

InChI=1/C17H17ClO3/c1-11-4-5-12(2)16(8-11)21-17(19)10-20-15-7-6-14(18)9-13(15)3/h4-9H,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,3,4,15,14,7,17,11,2,5,18,16,13,6,9,20,10,12,8/rA:21nCCCCCCCOCOCOCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇ClO₃
All Atoms:	38
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.86545
Area:	513.991
Solvation:	-2.98433
Coulombic:	-28.6239

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	304.768
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.45
LogP (Chemaxon):	4.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value