2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one

C16H12Br4O2 — CID 16659295

IUPAC2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
SMILESCOc1ccc(Br)cc1C(Br)C(Br)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br4O2/c1-22-13-7-6-11(18)8-12(13)14(19)15(20)16(21)9-2-4-10(17)5-3-9/h2-8,14-15H,1H3
InChIKeyPRJUFLDUACFUIV-UHFFFAOYSA-N
MW555.89 g/mol
LogP6.30
Rot. Bonds5

About 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one

2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one (PubChem CID 16659295) has the molecular formula C16H12Br4O2 and a molecular weight of 555.89 g/mol. Its IUPAC name is 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
PubChem CID16659295
Molecular FormulaC16H12Br4O2
Molecular Weight555.89 g/mol
Exact Mass551.76
IUPAC Name2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one
SMILESCOc1ccc(Br)cc1C(Br)C(Br)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H12Br4O2/c1-22-13-7-6-11(18)8-12(13)14(19)15(20)16(21)9-2-4-10(17)5-3-9/h2-8,14-15H,1H3
InChIKeyPRJUFLDUACFUIV-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.89
LogP ≤ 56.30
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-1-(4-bromo-2-methoxyphenyl)-3-(4-bromophenyl)propan-1-one
CID 171366397
(2S,3S)-2,3-dibromo-3-(3-bromo-4-methoxyphenyl)-1-phenylpropan-1-one
CID 7036004
2,3-dibromo-1-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 3903581
(2R)-2-amino-2-(5-bromo-2-methoxyphenyl)acetic acid
CID 7046821
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
methyl (2S)-2-(5-bromo-2-methoxyphenyl)-2-chloroacetate
CID 94376628
4-(5-bromo-2-methoxyphenyl)-4-(methylamino)butan-2-one
CID 116956001
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
CID 50999142
4-bromo-2-(1-bromo-2-cyclopropylpropyl)-1-methoxybenzene
CID 83148078
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one (CID 16659295) is 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one is COc1ccc(Br)cc1C(Br)C(Br)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one?
The InChIKey is PRJUFLDUACFUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br4O2/c1-22-13-7-6-11(18)8-12(13)14(19)15(20)16(21)9-2-4-10(17)5-3-9/h2-8,14-15H,1H3.
What are the key properties of 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one?
2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one has a molecular weight of 555.89 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-3-(5-bromo-2-methoxyphenyl)-1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 16659295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).