[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate

C24H25F3O6 — CID 71279642

IUPAC[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC
InChIInChI=1S/C24H25F3O6/c1-23(2,33-20(29)12-24(25,26)27)13-32-21-17(8-10-19(30-3)22(21)31-4)15-5-7-16-14(11-15)6-9-18(16)28/h5,7-8,10-11H,6,9,12-13H2,1-4H3
InChIKeyTVPGLTKAXUVDPT-UHFFFAOYSA-N
MW466.45 g/mol
LogP5.15
Rot. Bonds8

About [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate

[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 71279642) has the molecular formula C24H25F3O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
PubChem CID71279642
Molecular FormulaC24H25F3O6
Molecular Weight466.45 g/mol
Exact Mass466.16
IUPAC Name[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
SMILESCOc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC
InChIInChI=1S/C24H25F3O6/c1-23(2,33-20(29)12-24(25,26)27)13-32-21-17(8-10-19(30-3)22(21)31-4)15-5-7-16-14(11-15)6-9-18(16)28/h5,7-8,10-11H,6,9,12-13H2,1-4H3
InChIKeyTVPGLTKAXUVDPT-UHFFFAOYSA-N
XLogP5.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate (CID 71279642) is [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate is COc1ccc(-c2ccc3c(c2)CCC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC.
What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is TVPGLTKAXUVDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O6/c1-23(2,33-20(29)12-24(25,26)27)13-32-21-17(8-10-19(30-3)22(21)31-4)15-5-7-16-14(11-15)6-9-18(16)28/h5,7-8,10-11H,6,9,12-13H2,1-4H3.
What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
[1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 466.45 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dimethoxy-6-(1-oxo-2,3-dihydroinden-5-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 71279642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).