2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one

C17H15Br3O — CID 177491545

IUPAC2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)C(Br)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H15Br3O/c1-10-3-6-12(7-4-10)17(21)16(20)15(19)13-8-5-11(2)14(18)9-13/h3-9,15-16H,1-2H3
InChIKeyMOEDLDHDGFNBMC-UHFFFAOYSA-N
MW475.02 g/mol
LogP6.15
Rot. Bonds4

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

2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one (PubChem CID 177491545) has the molecular formula C17H15Br3O and a molecular weight of 475.02 g/mol. Its IUPAC name is 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
PubChem CID177491545
Molecular FormulaC17H15Br3O
Molecular Weight475.02 g/mol
Exact Mass471.87
IUPAC Name2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)C(Br)C(Br)c2ccc(C)c(Br)c2)cc1
InChIInChI=1S/C17H15Br3O/c1-10-3-6-12(7-4-10)17(21)16(20)15(19)13-8-5-11(2)14(18)9-13/h3-9,15-16H,1-2H3
InChIKeyMOEDLDHDGFNBMC-UHFFFAOYSA-N
XLogP6.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 56.15
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
2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
3-(3-bromo-4-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 81471888
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
(2R,3R)-2-bromo-3-methoxy-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 164684967
2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
CID 81476813
2-bromo-1-(4-bromophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 131954877
2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
CID 16659295
1-(3-bromo-4-methylphenyl)-2-chloro-2-(4-fluorophenyl)ethanone
CID 81471585
1-(4-bromophenyl)-2-chloro-2-(4-methylphenyl)ethanone
CID 21408735
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one (CID 177491545) is 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)C(Br)C(Br)c2ccc(C)c(Br)c2)cc1.
What is the InChIKey of 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is MOEDLDHDGFNBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br3O/c1-10-3-6-12(7-4-10)17(21)16(20)15(19)13-8-5-11(2)14(18)9-13/h3-9,15-16H,1-2H3.
What are the key properties of 2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one?
2,3-dibromo-3-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 475.02 g/mol, XLogP of 6.15, 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-(3-bromo-4-methylphenyl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 177491545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).