methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate

C13H14BrClO3 — CID 146010872

IUPACmethyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClO3/c1-18-13(17)5-3-2-4-12(16)10-7-6-9(14)8-11(10)15/h6-8H,2-5H2,1H3
InChIKeyUEFMNQHLDDEXHR-UHFFFAOYSA-N
MW333.61 g/mol
LogP4.02
Rot. Bonds6

About methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate

methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate (PubChem CID 146010872) has the molecular formula C13H14BrClO3 and a molecular weight of 333.61 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
PubChem CID146010872
Molecular FormulaC13H14BrClO3
Molecular Weight333.61 g/mol
Exact Mass331.98
IUPAC Namemethyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClO3/c1-18-13(17)5-3-2-4-12(16)10-7-6-9(14)8-11(10)15/h6-8H,2-5H2,1H3
InChIKeyUEFMNQHLDDEXHR-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.61
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propan-1-one
CID 82779868
1-(4-bromo-2-chlorophenyl)-2-ethoxyethanone
CID 115782953
methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
CID 82550425
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate?
The IUPAC name of methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate (CID 146010872) is methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate is COC(=O)CCCCC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate?
The InChIKey is UEFMNQHLDDEXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClO3/c1-18-13(17)5-3-2-4-12(16)10-7-6-9(14)8-11(10)15/h6-8H,2-5H2,1H3.
What are the key properties of methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate?
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate has a molecular weight of 333.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate is sourced from PubChem (CID 146010872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).