[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

C19H22F3NO5 — CID 91803409

IUPAC[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)O1
InChIInChI=1S/C19H22F3NO5/c1-10(24)26-9-11-6-5-7-14(27-11)28-17-15(21)12(8-13(20)16(17)22)18(25)23-19(2,3)4/h5-6,8,11,14H,7,9H2,1-4H3,(H,23,25)
InChIKeyBKWOLCDFAAEXET-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.25
Rot. Bonds5

About [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate

[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (PubChem CID 91803409) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
PubChem CID91803409
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Name[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
SMILESCC(=O)OCC1C=CCC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)O1
InChIInChI=1S/C19H22F3NO5/c1-10(24)26-9-11-6-5-7-14(27-11)28-17-15(21)12(8-13(20)16(17)22)18(25)23-19(2,3)4/h5-6,8,11,14H,7,9H2,1-4H3,(H,23,25)
InChIKeyBKWOLCDFAAEXET-UHFFFAOYSA-N
XLogP3.25
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The IUPAC name of [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate (CID 91803409) is [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate.
What is the SMILES notation for [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The canonical SMILES for [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is CC(=O)OCC1C=CCC(Oc2c(F)c(F)cc(C(=O)NC(C)(C)C)c2F)O1.
What is the InChIKey of [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
The InChIKey is BKWOLCDFAAEXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-10(24)26-9-11-6-5-7-14(27-11)28-17-15(21)12(8-13(20)16(17)22)18(25)23-19(2,3)4/h5-6,8,11,14H,7,9H2,1-4H3,(H,23,25).
What are the key properties of [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate?
[2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate has a molecular weight of 401.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(tert-butylcarbamoyl)-2,5,6-trifluorophenoxy]-3,6-dihydro-2H-pyran-6-yl]methyl acetate is sourced from PubChem (CID 91803409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).