(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C16H15BrO3 — CID 102368188

IUPAC(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H](Br)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C16H15BrO3/c1-20-13-9-7-12(8-10-13)16(19)14(17)15(18)11-5-3-2-4-6-11/h2-10,14-15,18H,1H3/t14-,15+/m1/s1
InChIKeyUAUVWZHHJDZCDY-CABCVRRESA-N
MW335.20 g/mol
LogP3.38
Rot. Bonds5

About (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one

(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 102368188) has the molecular formula C16H15BrO3 and a molecular weight of 335.20 g/mol. Its IUPAC name is (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID102368188
Molecular FormulaC16H15BrO3
Molecular Weight335.20 g/mol
Exact Mass334.02
IUPAC Name(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)[C@H](Br)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C16H15BrO3/c1-20-13-9-7-12(8-10-13)16(19)14(17)15(18)11-5-3-2-4-6-11/h2-10,14-15,18H,1H3/t14-,15+/m1/s1
InChIKeyUAUVWZHHJDZCDY-CABCVRRESA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
(2R,3S)-3-amino-1-(4-methoxyphenyl)-2-methyl-3-phenylpropan-1-one
CID 10635675
(2S)-3-(4-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 682096
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148
2-isocyano-1-(4-methoxyphenyl)-2-phenylethanone
CID 140853508
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
2-(4-methoxyphenoxy)-1,2-diphenylethanone
CID 20722156
3,3,3-trifluoro-1-(4-methoxyphenyl)-2-phenylpropan-1-one
CID 54202264
1,5-bis(4-methoxyphenyl)-2,4-dimethyl-3-(2-phenylethynyl)pentane-1,5-dione
CID 3124431
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
CID 164683734
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 102368188) is (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)[C@H](Br)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is UAUVWZHHJDZCDY-CABCVRRESA-N. The full InChI is InChI=1S/C16H15BrO3/c1-20-13-9-7-12(8-10-13)16(19)14(17)15(18)11-5-3-2-4-6-11/h2-10,14-15,18H,1H3/t14-,15+/m1/s1.
What are the key properties of (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
(2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 335.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-bromo-3-hydroxy-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 102368188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).