2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one

C16H14Br2O — CID 11974529

IUPAC2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(C(Br)C(Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14Br2O/c1-11-7-9-12(10-8-11)14(17)15(18)16(19)13-5-3-2-4-6-13/h2-10,14-15H,1H3
InChIKeyJGDCYXNUHAHCDS-UHFFFAOYSA-N
MW382.10 g/mol
LogP5.08
Rot. Bonds4

About 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one

2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one (PubChem CID 11974529) has the molecular formula C16H14Br2O and a molecular weight of 382.10 g/mol. Its IUPAC name is 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
PubChem CID11974529
Molecular FormulaC16H14Br2O
Molecular Weight382.10 g/mol
Exact Mass379.94
IUPAC Name2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
SMILESCc1ccc(C(Br)C(Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C16H14Br2O/c1-11-7-9-12(10-8-11)14(17)15(18)16(19)13-5-3-2-4-6-13/h2-10,14-15H,1H3
InChIKeyJGDCYXNUHAHCDS-UHFFFAOYSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.10
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dibromo-1,3-bis(4-methylphenyl)propan-1-one
CID 100994728
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 177491545
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
CID 7036004
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
(2S,3S)-2,3-dibromo-1-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 7036020
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
(2S,3S)-3-bromo-2-hydroxy-1,3-diphenylpropan-1-one
CID 131847113
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
CID 44817450
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one?
The IUPAC name of 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one (CID 11974529) is 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one is Cc1ccc(C(Br)C(Br)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one?
The InChIKey is JGDCYXNUHAHCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O/c1-11-7-9-12(10-8-11)14(17)15(18)16(19)13-5-3-2-4-6-13/h2-10,14-15H,1H3.
What are the key properties of 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one?
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one has a molecular weight of 382.10 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 11974529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).