(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one

C17H17BrO2 — CID 164684967

IUPAC(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCO[C@H](c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-12-8-10-14(11-9-12)17(20-2)15(18)16(19)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyCUSUZQZEPGJLKZ-DOTOQJQBSA-N
MW333.23 g/mol
LogP4.33
Rot. Bonds5

About (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one

(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one (PubChem CID 164684967) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
PubChem CID164684967
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCO[C@H](c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1
InChIInChI=1S/C17H17BrO2/c1-12-8-10-14(11-9-12)17(20-2)15(18)16(19)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3/t15-,17+/m0/s1
InChIKeyCUSUZQZEPGJLKZ-DOTOQJQBSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
[2-[(1R,2R)-2-bromo-1-methoxy-3-oxo-3-phenylpropyl]phenyl] 4-methylbenzenesulfonate
CID 10624885
(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
CID 164683734
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2S,3R)-3-methoxy-2-(methylamino)-1,3-diphenylpropan-1-one
CID 910794
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
[(1R,2S)-1-(4-chlorophenyl)-1-methoxy-3-oxo-3-phenylpropan-2-yl]-methylazanium
CID 7353670
(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
CID 7036004

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one?
The IUPAC name of (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one (CID 164684967) is (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one?
The canonical SMILES for (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one is CO[C@H](c1ccc(C)cc1)[C@@H](Br)C(=O)c1ccccc1.
What is the InChIKey of (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one?
The InChIKey is CUSUZQZEPGJLKZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-12-8-10-14(11-9-12)17(20-2)15(18)16(19)13-6-4-3-5-7-13/h3-11,15,17H,1-2H3/t15-,17+/m0/s1.
What are the key properties of (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one?
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one has a molecular weight of 333.23 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 164684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).