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

C20H15ClF4O3 — CID 19807763

IUPACethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
SMILESCCOC(=O)CC1=CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H15ClF4O3/c1-2-27-18(26)7-12-4-3-11-5-6-14(10-15(11)12)28-19-16(21)8-13(9-17(19)22)20(23,24)25/h4-6,8-10H,2-3,7H2,1H3
InChIKeyRDEKDXYADFWUSF-UHFFFAOYSA-N
MW414.78 g/mol
LogP6.18
Rot. Bonds5

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

ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate (PubChem CID 19807763) has the molecular formula C20H15ClF4O3 and a molecular weight of 414.78 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
PubChem CID19807763
Molecular FormulaC20H15ClF4O3
Molecular Weight414.78 g/mol
Exact Mass414.06
IUPAC Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
SMILESCCOC(=O)CC1=CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C20H15ClF4O3/c1-2-27-18(26)7-12-4-3-11-5-6-14(10-15(11)12)28-19-16(21)8-13(9-17(19)22)20(23,24)25/h4-6,8-10H,2-3,7H2,1H3
InChIKeyRDEKDXYADFWUSF-UHFFFAOYSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate (CID 19807763) is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate is CCOC(=O)CC1=CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate?
The InChIKey is RDEKDXYADFWUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4O3/c1-2-27-18(26)7-12-4-3-11-5-6-14(10-15(11)12)28-19-16(21)8-13(9-17(19)22)20(23,24)25/h4-6,8-10H,2-3,7H2,1H3.
What are the key properties of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate?
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate has a molecular weight of 414.78 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate is sourced from PubChem (CID 19807763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).