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Chemical ID: 6988958

Chemical ID:

6988958

Name [?]:

(2,4-dimethylphenyl) 4-(2,4-dichlorophenoxy)butanoate

SMILES [?]:

Cc1ccc(c(c1)C)OC(=O)CCCOc2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C18H18Cl2O3/c1-12-5-7-16(13(2)10-12)23-18(21)4-3-9-22-17-8-6-14(19)11-15(17)20/h5-8,10-11H,3-4,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,13,12,3,18,4,17,14,7,20,2,6,19,21,5,16,10,23,22,11,15,9/rA:23nCCCCCCCCOCOCCCOCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈Cl₂O₃
All Atoms:	41
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2121
Area:	580.863
Solvation:	-3.30945
Coulombic:	-27.3397

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	353.239
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.63
LogP (Chemaxon):	5.45

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