[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate

C16H17BrO4 — CID 539398

IUPAC[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)OC(c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C16H17BrO4/c1-9-13(20-10(2)18)16(3,4)14(21-15(9)19)11-5-7-12(17)8-6-11/h5-8,14H,1-4H3
InChIKeyZLKYQUAPUXDCEQ-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.91
Rot. Bonds2

About [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate

[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate (PubChem CID 539398) has the molecular formula C16H17BrO4 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate
PubChem CID539398
Molecular FormulaC16H17BrO4
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate
SMILESCC(=O)OC1=C(C)C(=O)OC(c2ccc(Br)cc2)C1(C)C
InChIInChI=1S/C16H17BrO4/c1-9-13(20-10(2)18)16(3,4)14(21-15(9)19)11-5-7-12(17)8-6-11/h5-8,14H,1-4H3
InChIKeyZLKYQUAPUXDCEQ-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate?
The IUPAC name of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate (CID 539398) is [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate.
What is the SMILES notation for [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate?
The canonical SMILES for [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate is CC(=O)OC1=C(C)C(=O)OC(c2ccc(Br)cc2)C1(C)C.
What is the InChIKey of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate?
The InChIKey is ZLKYQUAPUXDCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4/c1-9-13(20-10(2)18)16(3,4)14(21-15(9)19)11-5-7-12(17)8-6-11/h5-8,14H,1-4H3.
What are the key properties of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate?
[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate has a molecular weight of 353.21 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] acetate is sourced from PubChem (CID 539398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).