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

C21H19BrO4 — CID 2894448

IUPAC[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
SMILESCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C21H19BrO4/c1-13-17(25-20(24)15-7-5-4-6-8-15)21(2,3)18(26-19(13)23)14-9-11-16(22)12-10-14/h4-12,18H,1-3H3
InChIKeyCTGVFOIXEATLQC-UHFFFAOYSA-N
MW415.28 g/mol
LogP5.20
Rot. Bonds3

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

[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate (PubChem CID 2894448) has the molecular formula C21H19BrO4 and a molecular weight of 415.28 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
PubChem CID2894448
Molecular FormulaC21H19BrO4
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC Name[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
SMILESCC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O
InChIInChI=1S/C21H19BrO4/c1-13-17(25-20(24)15-7-5-4-6-8-15)21(2,3)18(26-19(13)23)14-9-11-16(22)12-10-14/h4-12,18H,1-3H3
InChIKeyCTGVFOIXEATLQC-UHFFFAOYSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.28
LogP ≤ 55.20
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] benzoate?
The IUPAC name of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate (CID 2894448) is [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
The canonical SMILES for [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate is CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O.
What is the InChIKey of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
The InChIKey is CTGVFOIXEATLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrO4/c1-13-17(25-20(24)15-7-5-4-6-8-15)21(2,3)18(26-19(13)23)14-9-11-16(22)12-10-14/h4-12,18H,1-3H3.
What are the key properties of [2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate?
[2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate has a molecular weight of 415.28 g/mol, XLogP of 5.20, 3 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] benzoate is sourced from PubChem (CID 2894448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).