[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate

C23H23F3O7 — CID 67463783

IUPAC[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC
InChIInChI=1S/C23H23F3O7/c1-22(2,33-18(27)10-23(24,25)26)12-32-19-14(8-9-17(29-3)20(19)30-4)13-6-5-7-15-16(13)11-31-21(15)28/h5-9H,10-12H2,1-4H3
InChIKeyHJQCQPCOODURIJ-UHFFFAOYSA-N
MW468.42 g/mol
LogP4.69
Rot. Bonds8

About [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate

[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate (PubChem CID 67463783) has the molecular formula C23H23F3O7 and a molecular weight of 468.42 g/mol. Its IUPAC name is [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
PubChem CID67463783
Molecular FormulaC23H23F3O7
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate
SMILESCOc1ccc(-c2cccc3c2COC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC
InChIInChI=1S/C23H23F3O7/c1-22(2,33-18(27)10-23(24,25)26)12-32-19-14(8-9-17(29-3)20(19)30-4)13-6-5-7-15-16(13)11-31-21(15)28/h5-9H,10-12H2,1-4H3
InChIKeyHJQCQPCOODURIJ-UHFFFAOYSA-N
XLogP4.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The IUPAC name of [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate (CID 67463783) is [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate.
What is the SMILES notation for [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The canonical SMILES for [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate is COc1ccc(-c2cccc3c2COC3=O)c(OCC(C)(C)OC(=O)CC(F)(F)F)c1OC.
What is the InChIKey of [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
The InChIKey is HJQCQPCOODURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O7/c1-22(2,33-18(27)10-23(24,25)26)12-32-19-14(8-9-17(29-3)20(19)30-4)13-6-5-7-15-16(13)11-31-21(15)28/h5-9H,10-12H2,1-4H3.
What are the key properties of [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate?
[1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate has a molecular weight of 468.42 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dimethoxy-6-(1-oxo-3H-2-benzofuran-4-yl)phenoxy]-2-methylpropan-2-yl] 3,3,3-trifluoropropanoate is sourced from PubChem (CID 67463783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).