ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate

C20H17ClF4O4 — CID 57014598

IUPACethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate
SMILESCCOC(=O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H17ClF4O4/c1-2-27-18(26)10-28-17-6-4-11-3-5-13(9-14(11)17)29-19-15(21)7-12(8-16(19)22)20(23,24)25/h3,5,7-9,17H,2,4,6,10H2,1H3
InChIKeyWVPQVWBSZMKCOP-UHFFFAOYSA-N
MW432.80 g/mol
LogP5.86
Rot. Bonds6

About ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate

ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate (PubChem CID 57014598) has the molecular formula C20H17ClF4O4 and a molecular weight of 432.80 g/mol. Its IUPAC name is ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate
PubChem CID57014598
Molecular FormulaC20H17ClF4O4
Molecular Weight432.80 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate
SMILESCCOC(=O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H17ClF4O4/c1-2-27-18(26)10-28-17-6-4-11-3-5-13(9-14(11)17)29-19-15(21)7-12(8-16(19)22)20(23,24)25/h3,5,7-9,17H,2,4,6,10H2,1H3
InChIKeyWVPQVWBSZMKCOP-UHFFFAOYSA-N
XLogP5.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate with MolForge

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Related Compounds

(4-Chloro-9-hydroxy-9-trifluoromethyl-9h-fluoren-2-yloxy)-acetic acid methyl ester
CID 59492703
Hexyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12797873
Butyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12797877
Methyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12906019
Ethyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12906020
Prop-2-enyl 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 12906021
Methyl 3-(2'-chloro-4'-trifluoromethylphenoxy)-benzoxyacetate
CID 13090689
Ethyl 2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 13630679
2-Ethoxyethyl 2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 13630680
Ethyl 2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxy-3-methylbutanoate
CID 13630682
2-Methoxyethyl 2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 13630684
Methyl 2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
CID 13630685

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate (CID 57014598) is ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate is CCOC(=O)COC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate?
The InChIKey is WVPQVWBSZMKCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4O4/c1-2-27-18(26)10-28-17-6-4-11-3-5-13(9-14(11)17)29-19-15(21)7-12(8-16(19)22)20(23,24)25/h3,5,7-9,17H,2,4,6,10H2,1H3.
What are the key properties of ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate?
ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate has a molecular weight of 432.80 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetate is sourced from PubChem (CID 57014598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).