3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane

C17H25BrO2 — CID 65157819

IUPAC3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane
SMILESCOCCc1ccc(C(Br)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C17H25BrO2/c1-11-12(2)20-13(3)16(11)17(18)15-7-5-14(6-8-15)9-10-19-4/h5-8,11-13,16-17H,9-10H2,1-4H3
InChIKeyPFSPWJBOACCTKT-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.37
Rot. Bonds5

About 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane

3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane (PubChem CID 65157819) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane.

Molecular Properties

Compound Name3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane
PubChem CID65157819
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane
SMILESCOCCc1ccc(C(Br)C2C(C)OC(C)C2C)cc1
InChIInChI=1S/C17H25BrO2/c1-11-12(2)20-13(3)16(11)17(18)15-7-5-14(6-8-15)9-10-19-4/h5-8,11-13,16-17H,9-10H2,1-4H3
InChIKeyPFSPWJBOACCTKT-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.37
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

3-[bromo-(4-methylphenyl)methyl]-2,4,5-trimethyloxolane
CID 65158260
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]oxolane
CID 61097079
1-(1-bromo-2-propylpentyl)-4-(2-methoxyethyl)benzene
CID 82988111
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
1-(1-bromodecyl)-4-(2-methoxyethyl)benzene
CID 65428907
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
3-(4-methoxyphenyl)-1-(2,4,5-trimethyloxolan-3-yl)propan-1-amine
CID 115864775
[4-(2-methylpropyl)phenyl]-(2,4,5-trimethyloxolan-3-yl)methanol
CID 65160016
3-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,4,5-trimethyloxolane
CID 65158343
1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene
CID 61084514
3-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4,5-trimethyloxolane
CID 65159334
2-methoxy-1-(2,4,5-trimethyloxolan-3-yl)ethanamine
CID 105008984

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The IUPAC name of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane (CID 65157819) is 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane.
What is the SMILES notation for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The canonical SMILES for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane is COCCc1ccc(C(Br)C2C(C)OC(C)C2C)cc1.
What is the InChIKey of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane?
The InChIKey is PFSPWJBOACCTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-11-12(2)20-13(3)16(11)17(18)15-7-5-14(6-8-15)9-10-19-4/h5-8,11-13,16-17H,9-10H2,1-4H3.
What are the key properties of 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane?
3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane has a molecular weight of 341.29 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2,4,5-trimethyloxolane is sourced from PubChem (CID 65157819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).