4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane

C14H18Br2O2 — CID 65433192

IUPAC4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
SMILESCOc1cc(C)c(Br)cc1C(Br)C1CCOCC1
InChIInChI=1S/C14H18Br2O2/c1-9-7-13(17-2)11(8-12(9)15)14(16)10-3-5-18-6-4-10/h7-8,10,14H,3-6H2,1-2H3
InChIKeyCLFRLDBLPXUFIW-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.63
Rot. Bonds3

About 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane

4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane (PubChem CID 65433192) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
PubChem CID65433192
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
SMILESCOc1cc(C)c(Br)cc1C(Br)C1CCOCC1
InChIInChI=1S/C14H18Br2O2/c1-9-7-13(17-2)11(8-12(9)15)14(16)10-3-5-18-6-4-10/h7-8,10,14H,3-6H2,1-2H3
InChIKeyCLFRLDBLPXUFIW-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane?
The IUPAC name of 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane (CID 65433192) is 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane?
The canonical SMILES for 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane is COc1cc(C)c(Br)cc1C(Br)C1CCOCC1.
What is the InChIKey of 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane?
The InChIKey is CLFRLDBLPXUFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-9-7-13(17-2)11(8-12(9)15)14(16)10-3-5-18-6-4-10/h7-8,10,14H,3-6H2,1-2H3.
What are the key properties of 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane?
4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane has a molecular weight of 378.10 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane is sourced from PubChem (CID 65433192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).