2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone

C18H16Br4O3 — CID 22121484

IUPAC2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)c(Br)c1.Cc1ccc(C(=O)CBr)c(Br)c1
InChIInChI=1S/C9H8Br2O2.C9H8Br2O/c1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3;2-4H,5H2,1H3
InChIKeyHATOVZURKMFZDN-UHFFFAOYSA-N
MW599.94 g/mol
LogP6.37
Rot. Bonds5

About 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone

2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone (PubChem CID 22121484) has the molecular formula C18H16Br4O3 and a molecular weight of 599.94 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
PubChem CID22121484
Molecular FormulaC18H16Br4O3
Molecular Weight599.94 g/mol
Exact Mass595.78
IUPAC Name2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)c(Br)c1.Cc1ccc(C(=O)CBr)c(Br)c1
InChIInChI=1S/C9H8Br2O2.C9H8Br2O/c1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3;2-4H,5H2,1H3
InChIKeyHATOVZURKMFZDN-UHFFFAOYSA-N
XLogP6.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.94
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 62505963
2-bromo-1-(2-bromo-5-methylphenyl)ethanone
CID 81117333
2-(2-bromo-5-methoxyphenyl)-1-(2-bromo-5-methylphenyl)ethanone
CID 114973586
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
2-(2-bromoacetyl)-5-methoxybenzonitrile
CID 130066531
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
5-(2-bromo-4-methoxyphenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 62931067
3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
2-bromo-1-[2-methoxy-5-(4-methoxyphenyl)phenyl]ethanone
CID 59113906
1-(2-bromo-4-methoxyphenyl)-2-(1-methoxycyclobutyl)ethanone
CID 103555951

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone (CID 22121484) is 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone is COc1ccc(C(=O)CBr)c(Br)c1.Cc1ccc(C(=O)CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone?
The InChIKey is HATOVZURKMFZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O2.C9H8Br2O/c1-13-6-2-3-7(8(11)4-6)9(12)5-10;1-6-2-3-7(8(11)4-6)9(12)5-10/h2-4H,5H2,1H3;2-4H,5H2,1H3.
What are the key properties of 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone?
2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone has a molecular weight of 599.94 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-4-methoxyphenyl)ethanone;2-bromo-1-(2-bromo-4-methylphenyl)ethanone is sourced from PubChem (CID 22121484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).