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

C23H23BrO4 — CID 1300921

IUPAC(2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(O[C@@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](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/t15-,21+/m0/s1
InChIKeyCSTZGNMROXDKTN-YCRPNKLZSA-N
MW443.34 g/mol
LogP5.64
Rot. Bonds5

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

(2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (PubChem CID 1300921) has the molecular formula C23H23BrO4 and a molecular weight of 443.34 g/mol. Its IUPAC name is (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.

Molecular Properties

Compound Name(2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
PubChem CID1300921
Molecular FormulaC23H23BrO4
Molecular Weight443.34 g/mol
Exact Mass442.08
IUPAC Name(2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
SMILESCC1=C(O[C@@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](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/t15-,21+/m0/s1
InChIKeyCSTZGNMROXDKTN-YCRPNKLZSA-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

4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 2941803
bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
CID 1043800
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
2-(5-bromo-2-fluorophenoxy)-1-phenylpropan-1-one
CID 114674200
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
CID 1044917
[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
CID 1038866
4-bromo-N-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218528
(1-oxo-1-phenylpropan-2-yl) cyclopropanecarboxylate
CID 55319933
2-[(4-bromophenyl)methoxy]-1-phenylpropan-1-one
CID 82826900
6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione
CID 15504914
1-(4-bromophenyl)-2-(2,3-difluorophenoxy)propan-1-one
CID 63038697
1-phenyl-2-(4-propan-2-ylphenoxy)propan-1-one
CID 43411936

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The IUPAC name of (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one (CID 1300921) is (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one.
What is the SMILES notation for (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The canonical SMILES for (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is CC1=C(O[C@@H](C)C(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O.
What is the InChIKey of (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
The InChIKey is CSTZGNMROXDKTN-YCRPNKLZSA-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/t15-,21+/m0/s1.
What are the key properties of (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one?
(2R)-4-[(2S)-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 (2R)-4-[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one is sourced from PubChem (CID 1300921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).