1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one

C11H12BrClO3 — CID 82050583

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
SMILESCOc1cc(OC)c(C(=O)C(C)Cl)cc1Br
InChIInChI=1S/C11H12BrClO3/c1-6(13)11(14)7-4-8(12)10(16-3)5-9(7)15-2/h4-6H,1-3H3
InChIKeyZPLRPNCAAPLZIO-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.28
Rot. Bonds4

About 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one

1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one (PubChem CID 82050583) has the molecular formula C11H12BrClO3 and a molecular weight of 307.57 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
PubChem CID82050583
Molecular FormulaC11H12BrClO3
Molecular Weight307.57 g/mol
Exact Mass305.97
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one
SMILESCOc1cc(OC)c(C(=O)C(C)Cl)cc1Br
InChIInChI=1S/C11H12BrClO3/c1-6(13)11(14)7-4-8(12)10(16-3)5-9(7)15-2/h4-6H,1-3H3
InChIKeyZPLRPNCAAPLZIO-UHFFFAOYSA-N
XLogP3.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.28
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

1-(4-bromo-2,5-dimethoxyphenyl)-2,2-difluoroethanone
CID 103513706
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpropan-1-one
CID 65439526
2-chloro-1-(2,4-dichloro-5-methoxyphenyl)propan-1-one
CID 130136829
2-chloro-1-(2,5-dibromo-4-methylphenyl)propan-1-one
CID 81468478
2-chloro-1-(5-ethyl-2-methoxyphenyl)propan-1-one
CID 82267769
5-bromo-4-methoxy-2-methylbenzoyl chloride
CID 156551908
1-(5-bromo-2,4-dimethoxyphenyl)-3-methoxypropan-1-one
CID 82050580
2-bromo-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 12937025
2-chloro-1-(3-methoxy-2-methylphenyl)propan-1-one
CID 130910393
5-bromo-2,4-dimethoxybenzoic acid;2,4-dimethoxybenzoic acid
CID 158809754
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one (CID 82050583) is 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one is COc1cc(OC)c(C(=O)C(C)Cl)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one?
The InChIKey is ZPLRPNCAAPLZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3/c1-6(13)11(14)7-4-8(12)10(16-3)5-9(7)15-2/h4-6H,1-3H3.
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one?
1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one has a molecular weight of 307.57 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-dimethoxyphenyl)-2-chloropropan-1-one is sourced from PubChem (CID 82050583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).