4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane

C15H21BrO2 — CID 114827053

IUPAC4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
SMILESCOc1c(C)cc(C(Br)C2COC(C)C2)cc1C
InChIInChI=1S/C15H21BrO2/c1-9-5-12(6-10(2)15(9)17-4)14(16)13-7-11(3)18-8-13/h5-6,11,13-14H,7-8H2,1-4H3
InChIKeyUWSWPVMINKOTHR-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.17
Rot. Bonds3

About 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane

4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane (PubChem CID 114827053) has the molecular formula C15H21BrO2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
PubChem CID114827053
Molecular FormulaC15H21BrO2
Molecular Weight313.24 g/mol
Exact Mass312.07
IUPAC Name4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
SMILESCOc1c(C)cc(C(Br)C2COC(C)C2)cc1C
InChIInChI=1S/C15H21BrO2/c1-9-5-12(6-10(2)15(9)17-4)14(16)13-7-11(3)18-8-13/h5-6,11,13-14H,7-8H2,1-4H3
InChIKeyUWSWPVMINKOTHR-UHFFFAOYSA-N
XLogP4.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.17
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

5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068810
3-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]oxolane
CID 83068660
4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 114826925
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
5-(1-bromo-2-cyclopropylethyl)-2-methoxy-1,3-dimethylbenzene
CID 83068659
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
CID 114826962
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825292
3-[amino-(4-methoxy-3,5-dimethylphenyl)methyl]cyclobutan-1-amine
CID 116937420
4-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]-2-methyloxolane
CID 114826841
1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 116961995
1-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83057729

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane?
The IUPAC name of 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane (CID 114827053) is 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane is COc1c(C)cc(C(Br)C2COC(C)C2)cc1C.
What is the InChIKey of 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane?
The InChIKey is UWSWPVMINKOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-9-5-12(6-10(2)15(9)17-4)14(16)13-7-11(3)18-8-13/h5-6,11,13-14H,7-8H2,1-4H3.
What are the key properties of 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane?
4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane has a molecular weight of 313.24 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 114827053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).