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

C19H15ClF4O3 — CID 57062504

IUPACmethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H15ClF4O3/c1-26-17(25)6-11-3-2-10-4-5-13(9-14(10)11)27-18-15(20)7-12(8-16(18)21)19(22,23)24/h4-5,7-9,11H,2-3,6H2,1H3
InChIKeyQYVQBRWGMWGLBX-UHFFFAOYSA-N
MW402.77 g/mol
LogP5.88
Rot. Bonds4

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

methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 57062504) has the molecular formula C19H15ClF4O3 and a molecular weight of 402.77 g/mol. Its IUPAC name is methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID57062504
Molecular FormulaC19H15ClF4O3
Molecular Weight402.77 g/mol
Exact Mass402.06
IUPAC Namemethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCOC(=O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C19H15ClF4O3/c1-26-17(25)6-11-3-2-10-4-5-13(9-14(10)11)27-18-15(20)7-12(8-16(18)21)19(22,23)24/h4-5,7-9,11H,2-3,6H2,1H3
InChIKeyQYVQBRWGMWGLBX-UHFFFAOYSA-N
XLogP5.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.77
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate (CID 57062504) is methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate is COC(=O)CC1CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is QYVQBRWGMWGLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF4O3/c1-26-17(25)6-11-3-2-10-4-5-13(9-14(10)11)27-18-15(20)7-12(8-16(18)21)19(22,23)24/h4-5,7-9,11H,2-3,6H2,1H3.
What are the key properties of methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate?
methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 402.77 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 57062504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).