4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one

C23H23BrO4 — CID 2937260

IUPAC4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(OC(C)C(=O)c2ccc(Br)cc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H23BrO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3
InChIKeyCSTZGNMROXDKTN-UHFFFAOYSA-N
MW443.34 g/mol
LogP5.64
Rot. Bonds5

About 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one

4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (PubChem CID 2937260) has the molecular formula C23H23BrO4 and a molecular weight of 443.34 g/mol. Its IUPAC name is 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.

Molecular Properties

Compound Name4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
PubChem CID2937260
Molecular FormulaC23H23BrO4
Molecular Weight443.34 g/mol
Exact Mass442.08
IUPAC Name4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(OC(C)C(=O)c2ccc(Br)cc2)C(C)(C)C(c2ccccc2)OC1=O
InChIInChI=1S/C23H23BrO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3
InChIKeyCSTZGNMROXDKTN-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 4-bromobenzoate
CID 603177
p-Bromophenacyl benzoate
CID 345792
5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2893657
2-(4-bromophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 1115484
3,3,5-trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl 4-bromobenzoate
CID 2905458
(2,2-Dimethyl-5,6-dioxo-3,4-dihydrobenzo[h]chromen-3-yl) 4-bromobenzoate
CID 16109212
2-(1-Oxoisochromen-3-yl)ethyl 3-bromobenzoate
CID 44142503
3,3,5-Trimethyl-6-oxo-2-phenyl-3,6-dihydro-2H-pyran-4-yl benzoate
CID 569453
2-(4-bromophenyl)-3,3,5-trimethyl-6-oxo-3,6-dihydro-2H-pyran-4-yl benzoate
CID 2894448
2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate
CID 4028688
4-Bromobenzyl benzoate
CID 44587066
Succinic acid, methylene-, bis(p-bromophenacyl) ester
CID 603926

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The IUPAC name of 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (CID 2937260) is 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.
What is the SMILES notation for 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The canonical SMILES for 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is CC1=C(OC(C)C(=O)c2ccc(Br)cc2)C(C)(C)C(c2ccccc2)OC1=O.
What is the InChIKey of 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The InChIKey is CSTZGNMROXDKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO4/c1-14-20(27-15(2)19(25)16-10-12-18(24)13-11-16)23(3,4)21(28-22(14)26)17-8-6-5-7-9-17/h5-13,15,21H,1-4H3.
What are the key properties of 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one has a molecular weight of 443.34 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is sourced from PubChem (CID 2937260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).