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

C16H13Br3O2 — CID 7036004

IUPAC(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc([C@H](Br)[C@@H](Br)C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H13Br3O2/c1-21-13-8-7-11(9-12(13)17)14(18)15(19)16(20)10-5-3-2-4-6-10/h2-9,14-15H,1H3/t14-,15+/m0/s1
InChIKeyJPDFDFODMBDWMZ-LSDHHAIUSA-N
MW476.99 g/mol
LogP5.54
Rot. Bonds5

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

(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 7036004) has the molecular formula C16H13Br3O2 and a molecular weight of 476.99 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID7036004
Molecular FormulaC16H13Br3O2
Molecular Weight476.99 g/mol
Exact Mass473.85
IUPAC Name(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc([C@H](Br)[C@@H](Br)C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C16H13Br3O2/c1-21-13-8-7-11(9-12(13)17)14(18)15(19)16(20)10-5-3-2-4-6-10/h2-9,14-15H,1H3/t14-,15+/m0/s1
InChIKeyJPDFDFODMBDWMZ-LSDHHAIUSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.54
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-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
CID 16659295
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
2,3-dibromo-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
2-hydroxy-2-(4-methoxy-3-methylphenyl)-1-phenylethanone
CID 129094734
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one (CID 7036004) is (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one is COc1ccc([C@H](Br)[C@@H](Br)C(=O)c2ccccc2)cc1Br.
What is the InChIKey of (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is JPDFDFODMBDWMZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H13Br3O2/c1-21-13-8-7-11(9-12(13)17)14(18)15(19)16(20)10-5-3-2-4-6-10/h2-9,14-15H,1H3/t14-,15+/m0/s1.
What are the key properties of (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one?
(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one has a molecular weight of 476.99 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 7036004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).