2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane

C14H19BrO2 — CID 65158018

IUPAC2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
SMILESCOc1ccc(C(Br)CC2CCCO2)c(C)c1
InChIInChI=1S/C14H19BrO2/c1-10-8-11(16-2)5-6-13(10)14(15)9-12-4-3-7-17-12/h5-6,8,12,14H,3-4,7,9H2,1-2H3
InChIKeyPAGBMWPQVWEWBI-UHFFFAOYSA-N
MW299.21 g/mol
LogP4.01
Rot. Bonds4

About 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane

2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane (PubChem CID 65158018) has the molecular formula C14H19BrO2 and a molecular weight of 299.21 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane.

Molecular Properties

Compound Name2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
PubChem CID65158018
Molecular FormulaC14H19BrO2
Molecular Weight299.21 g/mol
Exact Mass298.06
IUPAC Name2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
SMILESCOc1ccc(C(Br)CC2CCCO2)c(C)c1
InChIInChI=1S/C14H19BrO2/c1-10-8-11(16-2)5-6-13(10)14(15)9-12-4-3-7-17-12/h5-6,8,12,14H,3-4,7,9H2,1-2H3
InChIKeyPAGBMWPQVWEWBI-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 54.01
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

2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
2-[bromo-(4-methoxy-2-methylphenyl)methyl]oxolane
CID 61098086
2-[3-chloro-3-(4-methoxy-2-methylphenyl)propyl]oxolane
CID 65157754
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]oxolane
CID 65157773
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
[1-(2,4-dimethoxyphenyl)-2-(oxan-2-yl)ethyl]hydrazine
CID 105267581
2-[2-bromo-2-(4-propan-2-yloxyphenyl)ethyl]oxolane
CID 65157874
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane?
The IUPAC name of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane (CID 65158018) is 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane.
What is the SMILES notation for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane?
The canonical SMILES for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane is COc1ccc(C(Br)CC2CCCO2)c(C)c1.
What is the InChIKey of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane?
The InChIKey is PAGBMWPQVWEWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO2/c1-10-8-11(16-2)5-6-13(10)14(15)9-12-4-3-7-17-12/h5-6,8,12,14H,3-4,7,9H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane?
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane has a molecular weight of 299.21 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane is sourced from PubChem (CID 65158018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).